data_30400 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30400 _Entry.Title ; NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-06 _Entry.Accession_date 2018-02-06 _Entry.Last_release_date 2018-08-23 _Entry.Original_release_date 2018-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30400 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Z. Fang Z. . . . 30400 2 C. Marshall C. B. . . 30400 3 T. Nishikawa T. . . . 30400 4 A. Gossert A. D. . . 30400 5 J. Jansen J. M. . . 30400 6 W. Jahnke W. . . . 30400 7 M. Ikura M. . . . 30400 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN-ONCOPROTEIN complex' . 30400 'protein-bilayer-compound complex' . 30400 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30400 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 25 30400 '15N chemical shifts' 83 30400 '1H chemical shifts' 158 30400 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-07 2018-02-06 update BMRB 'update entry citation' 30400 1 . . 2018-08-31 2018-02-06 original author 'original release' 30400 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CC9 . 30400 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30400 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.chembiol.2018.07.009 _Citation.PubMed_ID 30122370 _Citation.Full_citation . _Citation.Title ; Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2451-9456 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1327 _Citation.Page_last 1336 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Z. Fang Z. . . . 30400 1 2 C. Marshall C. B. . . 30400 1 3 T. Nishikawa T. . . . 30400 1 4 A. Gossert A. D. . . 30400 1 5 J. Jansen J. M. . . 30400 1 6 W. Jahnke W. . . . 30400 1 7 M. Ikura M. . . . 30400 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30400 _Assembly.ID 1 _Assembly.Name 'Apolipoprotein A-I, GTPase KRas' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A no . . . . . . 30400 1 2 'entity_1, 2' 1 $entity_1 C A no . . . . . . 30400 1 3 'entity_2, 1' 2 $entity_2 B A yes . . . . . . 30400 1 4 'entity_3, 1' 3 $entity_PCW AA A no . . . . . . 30400 1 5 'entity_3, 2' 3 $entity_PCW BA A no . . . . . . 30400 1 6 'entity_3, 3' 3 $entity_PCW AB A no . . . . . . 30400 1 7 'entity_3, 4' 3 $entity_PCW D A no . . . . . . 30400 1 8 'entity_3, 5' 3 $entity_PCW CA A no . . . . . . 30400 1 9 'entity_3, 6' 3 $entity_PCW BB A no . . . . . . 30400 1 10 'entity_3, 7' 3 $entity_PCW E A no . . . . . . 30400 1 11 'entity_3, 8' 3 $entity_PCW DA A no . . . . . . 30400 1 12 'entity_3, 9' 3 $entity_PCW CB A no . . . . . . 30400 1 13 'entity_3, 10' 3 $entity_PCW F A no . . . . . . 30400 1 14 'entity_3, 11' 3 $entity_PCW EA A no . . . . . . 30400 1 15 'entity_3, 12' 3 $entity_PCW DB A no . . . . . . 30400 1 16 'entity_3, 13' 3 $entity_PCW G A no . . . . . . 30400 1 17 'entity_3, 14' 3 $entity_PCW FA A no . . . . . . 30400 1 18 'entity_3, 15' 3 $entity_PCW EB A no . . . . . . 30400 1 19 'entity_3, 16' 3 $entity_PCW H A no . . . . . . 30400 1 20 'entity_3, 17' 3 $entity_PCW GA A no . . . . . . 30400 1 21 'entity_3, 18' 3 $entity_PCW FB A no . . . . . . 30400 1 22 'entity_3, 19' 3 $entity_PCW I B no . . . . . . 30400 1 23 'entity_3, 20' 3 $entity_PCW HA B no . . . . . . 30400 1 24 'entity_3, 21' 3 $entity_PCW GB B no . . . . . . 30400 1 25 'entity_3, 22' 3 $entity_PCW J B no . . . . . . 30400 1 26 'entity_3, 23' 3 $entity_PCW IA B no . . . . . . 30400 1 27 'entity_3, 24' 3 $entity_PCW HB B no . . . . . . 30400 1 28 'entity_3, 25' 3 $entity_PCW K B no . . . . . . 30400 1 29 'entity_3, 26' 3 $entity_PCW IB B no . . . . . . 30400 1 30 'entity_3, 27' 3 $entity_PCW L A no . . . . . . 30400 1 31 'entity_3, 28' 3 $entity_PCW JB A no . . . . . . 30400 1 32 'entity_3, 29' 3 $entity_PCW M A no . . . . . . 30400 1 33 'entity_3, 30' 3 $entity_PCW KB A no . . . . . . 30400 1 34 'entity_3, 31' 3 $entity_PCW N A no . . . . . . 30400 1 35 'entity_3, 32' 3 $entity_PCW LB A no . . . . . . 30400 1 36 'entity_3, 33' 3 $entity_PCW O A no . . . . . . 30400 1 37 'entity_3, 34' 3 $entity_PCW MB A no . . . . . . 30400 1 38 'entity_3, 35' 3 $entity_PCW P A no . . . . . . 30400 1 39 'entity_3, 36' 3 $entity_PCW NB A no . . . . . . 30400 1 40 'entity_3, 37' 3 $entity_PCW Q A no . . . . . . 30400 1 41 'entity_3, 38' 3 $entity_PCW OB A no . . . . . . 30400 1 42 'entity_3, 39' 3 $entity_PCW R A no . . . . . . 30400 1 43 'entity_3, 40' 3 $entity_PCW PB A no . . . . . . 30400 1 44 'entity_3, 41' 3 $entity_PCW S A no . . . . . . 30400 1 45 'entity_3, 42' 3 $entity_PCW RA A no . . . . . . 30400 1 46 'entity_3, 43' 3 $entity_PCW QB A no . . . . . . 30400 1 47 'entity_3, 44' 3 $entity_PCW T A no . . . . . . 30400 1 48 'entity_3, 45' 3 $entity_PCW SA A no . . . . . . 30400 1 49 'entity_3, 46' 3 $entity_PCW RB A no . . . . . . 30400 1 50 'entity_3, 47' 3 $entity_PCW U A no . . . . . . 30400 1 51 'entity_3, 48' 3 $entity_PCW TA A no . . . . . . 30400 1 52 'entity_3, 49' 3 $entity_PCW SB A no . . . . . . 30400 1 53 'entity_3, 50' 3 $entity_PCW V A no . . . . . . 30400 1 54 'entity_3, 51' 3 $entity_PCW UA A no . . . . . . 30400 1 55 'entity_3, 52' 3 $entity_PCW TB A no . . . . . . 30400 1 56 'entity_3, 53' 3 $entity_PCW W A no . . . . . . 30400 1 57 'entity_3, 54' 3 $entity_PCW VA A no . . . . . . 30400 1 58 'entity_3, 55' 3 $entity_PCW UB A no . . . . . . 30400 1 59 'entity_3, 56' 3 $entity_PCW X A no . . . . . . 30400 1 60 'entity_3, 57' 3 $entity_PCW WA A no . . . . . . 30400 1 61 'entity_3, 58' 3 $entity_PCW VB A no . . . . . . 30400 1 62 'entity_3, 59' 3 $entity_PCW Y A no . . . . . . 30400 1 63 'entity_3, 60' 3 $entity_PCW XA A no . . . . . . 30400 1 64 'entity_3, 61' 3 $entity_PCW WB A no . . . . . . 30400 1 65 'entity_3, 62' 3 $entity_PCW Z A no . . . . . . 30400 1 66 'entity_3, 63' 3 $entity_PCW YA A no . . . . . . 30400 1 67 'entity_3, 64' 3 $entity_PCW ZA A no . . . . . . 30400 1 68 'entity_4, 1' 4 $entity_17F AC A no . . . . . . 30400 1 69 'entity_4, 2' 4 $entity_17F BC A no . . . . . . 30400 1 70 'entity_4, 3' 4 $entity_17F CC A no . . . . . . 30400 1 71 'entity_4, 4' 4 $entity_17F DC A no . . . . . . 30400 1 72 'entity_4, 5' 4 $entity_17F EC A no . . . . . . 30400 1 73 'entity_4, 6' 4 $entity_17F JA B no . . . . . . 30400 1 74 'entity_4, 7' 4 $entity_17F KA A no . . . . . . 30400 1 75 'entity_4, 8' 4 $entity_17F LA A no . . . . . . 30400 1 76 'entity_4, 9' 4 $entity_17F MA A no . . . . . . 30400 1 77 'entity_4, 10' 4 $entity_17F NA A no . . . . . . 30400 1 78 'entity_4, 11' 4 $entity_17F OA A no . . . . . . 30400 1 79 'entity_4, 12' 4 $entity_17F PA A no . . . . . . 30400 1 80 'entity_4, 13' 4 $entity_17F QA A no . . . . . . 30400 1 81 'entity_4, 14' 4 $entity_17F XB A no . . . . . . 30400 1 82 'entity_4, 15' 4 $entity_17F YB A no . . . . . . 30400 1 83 'entity_4, 16' 4 $entity_17F ZB A no . . . . . . 30400 1 84 'entity_5, 1' 5 $entity_GNP FC B no . . . . . . 30400 1 85 'entity_6, 1' 6 $entity_MG GC B no . . . . . . 30400 1 86 'entity_7, 1' 7 $entity_EWS HC B no . . . . . . 30400 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30400 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLKLLDNWDSVTSTFSKLR EQLGPVTQEFWDNLEKETEG LRQEMSKDLEEVKAKVQPYL DDFQKKWQEEMELYRQKVEP LRAELQEGARQKLHELQEKL SPLGEEMRDRARAHVDALRT HLAPYSDELRQRLAARLEAL KENGGARLAEYHAKATEHLS TLSEKAKPALEDLRQGLLPV LESFKVSFLSALEEYTKKLN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 200 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 68-265' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23234.295 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ApoA-I na 30400 1 'Apolipoprotein A1' na 30400 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30400 1 2 . PRO . 30400 1 3 . LEU . 30400 1 4 . LYS . 30400 1 5 . LEU . 30400 1 6 . LEU . 30400 1 7 . ASP . 30400 1 8 . ASN . 30400 1 9 . TRP . 30400 1 10 . ASP . 30400 1 11 . SER . 30400 1 12 . VAL . 30400 1 13 . THR . 30400 1 14 . SER . 30400 1 15 . THR . 30400 1 16 . PHE . 30400 1 17 . SER . 30400 1 18 . LYS . 30400 1 19 . LEU . 30400 1 20 . ARG . 30400 1 21 . GLU . 30400 1 22 . GLN . 30400 1 23 . LEU . 30400 1 24 . GLY . 30400 1 25 . PRO . 30400 1 26 . VAL . 30400 1 27 . THR . 30400 1 28 . GLN . 30400 1 29 . GLU . 30400 1 30 . PHE . 30400 1 31 . TRP . 30400 1 32 . ASP . 30400 1 33 . ASN . 30400 1 34 . LEU . 30400 1 35 . GLU . 30400 1 36 . LYS . 30400 1 37 . GLU . 30400 1 38 . THR . 30400 1 39 . GLU . 30400 1 40 . GLY . 30400 1 41 . LEU . 30400 1 42 . ARG . 30400 1 43 . GLN . 30400 1 44 . GLU . 30400 1 45 . MET . 30400 1 46 . SER . 30400 1 47 . LYS . 30400 1 48 . ASP . 30400 1 49 . LEU . 30400 1 50 . GLU . 30400 1 51 . GLU . 30400 1 52 . VAL . 30400 1 53 . LYS . 30400 1 54 . ALA . 30400 1 55 . LYS . 30400 1 56 . VAL . 30400 1 57 . GLN . 30400 1 58 . PRO . 30400 1 59 . TYR . 30400 1 60 . LEU . 30400 1 61 . ASP . 30400 1 62 . ASP . 30400 1 63 . PHE . 30400 1 64 . GLN . 30400 1 65 . LYS . 30400 1 66 . LYS . 30400 1 67 . TRP . 30400 1 68 . GLN . 30400 1 69 . GLU . 30400 1 70 . GLU . 30400 1 71 . MET . 30400 1 72 . GLU . 30400 1 73 . LEU . 30400 1 74 . TYR . 30400 1 75 . ARG . 30400 1 76 . GLN . 30400 1 77 . LYS . 30400 1 78 . VAL . 30400 1 79 . GLU . 30400 1 80 . PRO . 30400 1 81 . LEU . 30400 1 82 . ARG . 30400 1 83 . ALA . 30400 1 84 . GLU . 30400 1 85 . LEU . 30400 1 86 . GLN . 30400 1 87 . GLU . 30400 1 88 . GLY . 30400 1 89 . ALA . 30400 1 90 . ARG . 30400 1 91 . GLN . 30400 1 92 . LYS . 30400 1 93 . LEU . 30400 1 94 . HIS . 30400 1 95 . GLU . 30400 1 96 . LEU . 30400 1 97 . GLN . 30400 1 98 . GLU . 30400 1 99 . LYS . 30400 1 100 . LEU . 30400 1 101 . SER . 30400 1 102 . PRO . 30400 1 103 . LEU . 30400 1 104 . GLY . 30400 1 105 . GLU . 30400 1 106 . GLU . 30400 1 107 . MET . 30400 1 108 . ARG . 30400 1 109 . ASP . 30400 1 110 . ARG . 30400 1 111 . ALA . 30400 1 112 . ARG . 30400 1 113 . ALA . 30400 1 114 . HIS . 30400 1 115 . VAL . 30400 1 116 . ASP . 30400 1 117 . ALA . 30400 1 118 . LEU . 30400 1 119 . ARG . 30400 1 120 . THR . 30400 1 121 . HIS . 30400 1 122 . LEU . 30400 1 123 . ALA . 30400 1 124 . PRO . 30400 1 125 . TYR . 30400 1 126 . SER . 30400 1 127 . ASP . 30400 1 128 . GLU . 30400 1 129 . LEU . 30400 1 130 . ARG . 30400 1 131 . GLN . 30400 1 132 . ARG . 30400 1 133 . LEU . 30400 1 134 . ALA . 30400 1 135 . ALA . 30400 1 136 . ARG . 30400 1 137 . LEU . 30400 1 138 . GLU . 30400 1 139 . ALA . 30400 1 140 . LEU . 30400 1 141 . LYS . 30400 1 142 . GLU . 30400 1 143 . ASN . 30400 1 144 . GLY . 30400 1 145 . GLY . 30400 1 146 . ALA . 30400 1 147 . ARG . 30400 1 148 . LEU . 30400 1 149 . ALA . 30400 1 150 . GLU . 30400 1 151 . TYR . 30400 1 152 . HIS . 30400 1 153 . ALA . 30400 1 154 . LYS . 30400 1 155 . ALA . 30400 1 156 . THR . 30400 1 157 . GLU . 30400 1 158 . HIS . 30400 1 159 . LEU . 30400 1 160 . SER . 30400 1 161 . THR . 30400 1 162 . LEU . 30400 1 163 . SER . 30400 1 164 . GLU . 30400 1 165 . LYS . 30400 1 166 . ALA . 30400 1 167 . LYS . 30400 1 168 . PRO . 30400 1 169 . ALA . 30400 1 170 . LEU . 30400 1 171 . GLU . 30400 1 172 . ASP . 30400 1 173 . LEU . 30400 1 174 . ARG . 30400 1 175 . GLN . 30400 1 176 . GLY . 30400 1 177 . LEU . 30400 1 178 . LEU . 30400 1 179 . PRO . 30400 1 180 . VAL . 30400 1 181 . LEU . 30400 1 182 . GLU . 30400 1 183 . SER . 30400 1 184 . PHE . 30400 1 185 . LYS . 30400 1 186 . VAL . 30400 1 187 . SER . 30400 1 188 . PHE . 30400 1 189 . LEU . 30400 1 190 . SER . 30400 1 191 . ALA . 30400 1 192 . LEU . 30400 1 193 . GLU . 30400 1 194 . GLU . 30400 1 195 . TYR . 30400 1 196 . THR . 30400 1 197 . LYS . 30400 1 198 . LYS . 30400 1 199 . LEU . 30400 1 200 . ASN . 30400 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30400 1 . PRO 2 2 30400 1 . LEU 3 3 30400 1 . LYS 4 4 30400 1 . LEU 5 5 30400 1 . LEU 6 6 30400 1 . ASP 7 7 30400 1 . ASN 8 8 30400 1 . TRP 9 9 30400 1 . ASP 10 10 30400 1 . SER 11 11 30400 1 . VAL 12 12 30400 1 . THR 13 13 30400 1 . SER 14 14 30400 1 . THR 15 15 30400 1 . PHE 16 16 30400 1 . SER 17 17 30400 1 . LYS 18 18 30400 1 . LEU 19 19 30400 1 . ARG 20 20 30400 1 . GLU 21 21 30400 1 . GLN 22 22 30400 1 . LEU 23 23 30400 1 . GLY 24 24 30400 1 . PRO 25 25 30400 1 . VAL 26 26 30400 1 . THR 27 27 30400 1 . GLN 28 28 30400 1 . GLU 29 29 30400 1 . PHE 30 30 30400 1 . TRP 31 31 30400 1 . ASP 32 32 30400 1 . ASN 33 33 30400 1 . LEU 34 34 30400 1 . GLU 35 35 30400 1 . LYS 36 36 30400 1 . GLU 37 37 30400 1 . THR 38 38 30400 1 . GLU 39 39 30400 1 . GLY 40 40 30400 1 . LEU 41 41 30400 1 . ARG 42 42 30400 1 . GLN 43 43 30400 1 . GLU 44 44 30400 1 . MET 45 45 30400 1 . SER 46 46 30400 1 . LYS 47 47 30400 1 . ASP 48 48 30400 1 . LEU 49 49 30400 1 . GLU 50 50 30400 1 . GLU 51 51 30400 1 . VAL 52 52 30400 1 . LYS 53 53 30400 1 . ALA 54 54 30400 1 . LYS 55 55 30400 1 . VAL 56 56 30400 1 . GLN 57 57 30400 1 . PRO 58 58 30400 1 . TYR 59 59 30400 1 . LEU 60 60 30400 1 . ASP 61 61 30400 1 . ASP 62 62 30400 1 . PHE 63 63 30400 1 . GLN 64 64 30400 1 . LYS 65 65 30400 1 . LYS 66 66 30400 1 . TRP 67 67 30400 1 . GLN 68 68 30400 1 . GLU 69 69 30400 1 . GLU 70 70 30400 1 . MET 71 71 30400 1 . GLU 72 72 30400 1 . LEU 73 73 30400 1 . TYR 74 74 30400 1 . ARG 75 75 30400 1 . GLN 76 76 30400 1 . LYS 77 77 30400 1 . VAL 78 78 30400 1 . GLU 79 79 30400 1 . PRO 80 80 30400 1 . LEU 81 81 30400 1 . ARG 82 82 30400 1 . ALA 83 83 30400 1 . GLU 84 84 30400 1 . LEU 85 85 30400 1 . GLN 86 86 30400 1 . GLU 87 87 30400 1 . GLY 88 88 30400 1 . ALA 89 89 30400 1 . ARG 90 90 30400 1 . GLN 91 91 30400 1 . LYS 92 92 30400 1 . LEU 93 93 30400 1 . HIS 94 94 30400 1 . GLU 95 95 30400 1 . LEU 96 96 30400 1 . GLN 97 97 30400 1 . GLU 98 98 30400 1 . LYS 99 99 30400 1 . LEU 100 100 30400 1 . SER 101 101 30400 1 . PRO 102 102 30400 1 . LEU 103 103 30400 1 . GLY 104 104 30400 1 . GLU 105 105 30400 1 . GLU 106 106 30400 1 . MET 107 107 30400 1 . ARG 108 108 30400 1 . ASP 109 109 30400 1 . ARG 110 110 30400 1 . ALA 111 111 30400 1 . ARG 112 112 30400 1 . ALA 113 113 30400 1 . HIS 114 114 30400 1 . VAL 115 115 30400 1 . ASP 116 116 30400 1 . ALA 117 117 30400 1 . LEU 118 118 30400 1 . ARG 119 119 30400 1 . THR 120 120 30400 1 . HIS 121 121 30400 1 . LEU 122 122 30400 1 . ALA 123 123 30400 1 . PRO 124 124 30400 1 . TYR 125 125 30400 1 . SER 126 126 30400 1 . ASP 127 127 30400 1 . GLU 128 128 30400 1 . LEU 129 129 30400 1 . ARG 130 130 30400 1 . GLN 131 131 30400 1 . ARG 132 132 30400 1 . LEU 133 133 30400 1 . ALA 134 134 30400 1 . ALA 135 135 30400 1 . ARG 136 136 30400 1 . LEU 137 137 30400 1 . GLU 138 138 30400 1 . ALA 139 139 30400 1 . LEU 140 140 30400 1 . LYS 141 141 30400 1 . GLU 142 142 30400 1 . ASN 143 143 30400 1 . GLY 144 144 30400 1 . GLY 145 145 30400 1 . ALA 146 146 30400 1 . ARG 147 147 30400 1 . LEU 148 148 30400 1 . ALA 149 149 30400 1 . GLU 150 150 30400 1 . TYR 151 151 30400 1 . HIS 152 152 30400 1 . ALA 153 153 30400 1 . LYS 154 154 30400 1 . ALA 155 155 30400 1 . THR 156 156 30400 1 . GLU 157 157 30400 1 . HIS 158 158 30400 1 . LEU 159 159 30400 1 . SER 160 160 30400 1 . THR 161 161 30400 1 . LEU 162 162 30400 1 . SER 163 163 30400 1 . GLU 164 164 30400 1 . LYS 165 165 30400 1 . ALA 166 166 30400 1 . LYS 167 167 30400 1 . PRO 168 168 30400 1 . ALA 169 169 30400 1 . LEU 170 170 30400 1 . GLU 171 171 30400 1 . ASP 172 172 30400 1 . LEU 173 173 30400 1 . ARG 174 174 30400 1 . GLN 175 175 30400 1 . GLY 176 176 30400 1 . LEU 177 177 30400 1 . LEU 178 178 30400 1 . PRO 179 179 30400 1 . VAL 180 180 30400 1 . LEU 181 181 30400 1 . GLU 182 182 30400 1 . SER 183 183 30400 1 . PHE 184 184 30400 1 . LYS 185 185 30400 1 . VAL 186 186 30400 1 . SER 187 187 30400 1 . PHE 188 188 30400 1 . LEU 189 189 30400 1 . SER 190 190 30400 1 . ALA 191 191 30400 1 . LEU 192 192 30400 1 . GLU 193 193 30400 1 . GLU 194 194 30400 1 . TYR 195 195 30400 1 . THR 196 196 30400 1 . LYS 197 197 30400 1 . LYS 198 198 30400 1 . LEU 199 199 30400 1 . ASN 200 200 30400 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30400 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTEYKLVVVGAVGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEKMSKDGKKKK KKSKTKC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 187 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation G12V _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21302.330 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'K-Ras 2' na 30400 2 Ki-Ras na 30400 2 c-K-ras na 30400 2 c-Ki-ras na 30400 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30400 2 2 . SER . 30400 2 3 . MET . 30400 2 4 . THR . 30400 2 5 . GLU . 30400 2 6 . TYR . 30400 2 7 . LYS . 30400 2 8 . LEU . 30400 2 9 . VAL . 30400 2 10 . VAL . 30400 2 11 . VAL . 30400 2 12 . GLY . 30400 2 13 . ALA . 30400 2 14 . VAL . 30400 2 15 . GLY . 30400 2 16 . VAL . 30400 2 17 . GLY . 30400 2 18 . LYS . 30400 2 19 . SER . 30400 2 20 . ALA . 30400 2 21 . LEU . 30400 2 22 . THR . 30400 2 23 . ILE . 30400 2 24 . GLN . 30400 2 25 . LEU . 30400 2 26 . ILE . 30400 2 27 . GLN . 30400 2 28 . ASN . 30400 2 29 . HIS . 30400 2 30 . PHE . 30400 2 31 . VAL . 30400 2 32 . ASP . 30400 2 33 . GLU . 30400 2 34 . TYR . 30400 2 35 . ASP . 30400 2 36 . PRO . 30400 2 37 . THR . 30400 2 38 . ILE . 30400 2 39 . GLU . 30400 2 40 . ASP . 30400 2 41 . SER . 30400 2 42 . TYR . 30400 2 43 . ARG . 30400 2 44 . LYS . 30400 2 45 . GLN . 30400 2 46 . VAL . 30400 2 47 . VAL . 30400 2 48 . ILE . 30400 2 49 . ASP . 30400 2 50 . GLY . 30400 2 51 . GLU . 30400 2 52 . THR . 30400 2 53 . CYS . 30400 2 54 . LEU . 30400 2 55 . LEU . 30400 2 56 . ASP . 30400 2 57 . ILE . 30400 2 58 . LEU . 30400 2 59 . ASP . 30400 2 60 . THR . 30400 2 61 . ALA . 30400 2 62 . GLY . 30400 2 63 . GLN . 30400 2 64 . GLU . 30400 2 65 . GLU . 30400 2 66 . TYR . 30400 2 67 . SER . 30400 2 68 . ALA . 30400 2 69 . MET . 30400 2 70 . ARG . 30400 2 71 . ASP . 30400 2 72 . GLN . 30400 2 73 . TYR . 30400 2 74 . MET . 30400 2 75 . ARG . 30400 2 76 . THR . 30400 2 77 . GLY . 30400 2 78 . GLU . 30400 2 79 . GLY . 30400 2 80 . PHE . 30400 2 81 . LEU . 30400 2 82 . CYS . 30400 2 83 . VAL . 30400 2 84 . PHE . 30400 2 85 . ALA . 30400 2 86 . ILE . 30400 2 87 . ASN . 30400 2 88 . ASN . 30400 2 89 . THR . 30400 2 90 . LYS . 30400 2 91 . SER . 30400 2 92 . PHE . 30400 2 93 . GLU . 30400 2 94 . ASP . 30400 2 95 . ILE . 30400 2 96 . HIS . 30400 2 97 . HIS . 30400 2 98 . TYR . 30400 2 99 . ARG . 30400 2 100 . GLU . 30400 2 101 . GLN . 30400 2 102 . ILE . 30400 2 103 . LYS . 30400 2 104 . ARG . 30400 2 105 . VAL . 30400 2 106 . LYS . 30400 2 107 . ASP . 30400 2 108 . SER . 30400 2 109 . GLU . 30400 2 110 . ASP . 30400 2 111 . VAL . 30400 2 112 . PRO . 30400 2 113 . MET . 30400 2 114 . VAL . 30400 2 115 . LEU . 30400 2 116 . VAL . 30400 2 117 . GLY . 30400 2 118 . ASN . 30400 2 119 . LYS . 30400 2 120 . CYS . 30400 2 121 . ASP . 30400 2 122 . LEU . 30400 2 123 . PRO . 30400 2 124 . SER . 30400 2 125 . ARG . 30400 2 126 . THR . 30400 2 127 . VAL . 30400 2 128 . ASP . 30400 2 129 . THR . 30400 2 130 . LYS . 30400 2 131 . GLN . 30400 2 132 . ALA . 30400 2 133 . GLN . 30400 2 134 . ASP . 30400 2 135 . LEU . 30400 2 136 . ALA . 30400 2 137 . ARG . 30400 2 138 . SER . 30400 2 139 . TYR . 30400 2 140 . GLY . 30400 2 141 . ILE . 30400 2 142 . PRO . 30400 2 143 . PHE . 30400 2 144 . ILE . 30400 2 145 . GLU . 30400 2 146 . THR . 30400 2 147 . SER . 30400 2 148 . ALA . 30400 2 149 . LYS . 30400 2 150 . THR . 30400 2 151 . ARG . 30400 2 152 . GLN . 30400 2 153 . GLY . 30400 2 154 . VAL . 30400 2 155 . ASP . 30400 2 156 . ASP . 30400 2 157 . ALA . 30400 2 158 . PHE . 30400 2 159 . TYR . 30400 2 160 . THR . 30400 2 161 . LEU . 30400 2 162 . VAL . 30400 2 163 . ARG . 30400 2 164 . GLU . 30400 2 165 . ILE . 30400 2 166 . ARG . 30400 2 167 . LYS . 30400 2 168 . HIS . 30400 2 169 . LYS . 30400 2 170 . GLU . 30400 2 171 . LYS . 30400 2 172 . MET . 30400 2 173 . SER . 30400 2 174 . LYS . 30400 2 175 . ASP . 30400 2 176 . GLY . 30400 2 177 . LYS . 30400 2 178 . LYS . 30400 2 179 . LYS . 30400 2 180 . LYS . 30400 2 181 . LYS . 30400 2 182 . LYS . 30400 2 183 . SER . 30400 2 184 . LYS . 30400 2 185 . THR . 30400 2 186 . LYS . 30400 2 187 . CYS . 30400 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30400 2 . SER 2 2 30400 2 . MET 3 3 30400 2 . THR 4 4 30400 2 . GLU 5 5 30400 2 . TYR 6 6 30400 2 . LYS 7 7 30400 2 . LEU 8 8 30400 2 . VAL 9 9 30400 2 . VAL 10 10 30400 2 . VAL 11 11 30400 2 . GLY 12 12 30400 2 . ALA 13 13 30400 2 . VAL 14 14 30400 2 . GLY 15 15 30400 2 . VAL 16 16 30400 2 . GLY 17 17 30400 2 . LYS 18 18 30400 2 . SER 19 19 30400 2 . ALA 20 20 30400 2 . LEU 21 21 30400 2 . THR 22 22 30400 2 . ILE 23 23 30400 2 . GLN 24 24 30400 2 . LEU 25 25 30400 2 . ILE 26 26 30400 2 . GLN 27 27 30400 2 . ASN 28 28 30400 2 . HIS 29 29 30400 2 . PHE 30 30 30400 2 . VAL 31 31 30400 2 . ASP 32 32 30400 2 . GLU 33 33 30400 2 . TYR 34 34 30400 2 . ASP 35 35 30400 2 . PRO 36 36 30400 2 . THR 37 37 30400 2 . ILE 38 38 30400 2 . GLU 39 39 30400 2 . ASP 40 40 30400 2 . SER 41 41 30400 2 . TYR 42 42 30400 2 . ARG 43 43 30400 2 . LYS 44 44 30400 2 . GLN 45 45 30400 2 . VAL 46 46 30400 2 . VAL 47 47 30400 2 . ILE 48 48 30400 2 . ASP 49 49 30400 2 . GLY 50 50 30400 2 . GLU 51 51 30400 2 . THR 52 52 30400 2 . CYS 53 53 30400 2 . LEU 54 54 30400 2 . LEU 55 55 30400 2 . ASP 56 56 30400 2 . ILE 57 57 30400 2 . LEU 58 58 30400 2 . ASP 59 59 30400 2 . THR 60 60 30400 2 . ALA 61 61 30400 2 . GLY 62 62 30400 2 . GLN 63 63 30400 2 . GLU 64 64 30400 2 . GLU 65 65 30400 2 . TYR 66 66 30400 2 . SER 67 67 30400 2 . ALA 68 68 30400 2 . MET 69 69 30400 2 . ARG 70 70 30400 2 . ASP 71 71 30400 2 . GLN 72 72 30400 2 . TYR 73 73 30400 2 . MET 74 74 30400 2 . ARG 75 75 30400 2 . THR 76 76 30400 2 . GLY 77 77 30400 2 . GLU 78 78 30400 2 . GLY 79 79 30400 2 . PHE 80 80 30400 2 . LEU 81 81 30400 2 . CYS 82 82 30400 2 . VAL 83 83 30400 2 . PHE 84 84 30400 2 . ALA 85 85 30400 2 . ILE 86 86 30400 2 . ASN 87 87 30400 2 . ASN 88 88 30400 2 . THR 89 89 30400 2 . LYS 90 90 30400 2 . SER 91 91 30400 2 . PHE 92 92 30400 2 . GLU 93 93 30400 2 . ASP 94 94 30400 2 . ILE 95 95 30400 2 . HIS 96 96 30400 2 . HIS 97 97 30400 2 . TYR 98 98 30400 2 . ARG 99 99 30400 2 . GLU 100 100 30400 2 . GLN 101 101 30400 2 . ILE 102 102 30400 2 . LYS 103 103 30400 2 . ARG 104 104 30400 2 . VAL 105 105 30400 2 . LYS 106 106 30400 2 . ASP 107 107 30400 2 . SER 108 108 30400 2 . GLU 109 109 30400 2 . ASP 110 110 30400 2 . VAL 111 111 30400 2 . PRO 112 112 30400 2 . MET 113 113 30400 2 . VAL 114 114 30400 2 . LEU 115 115 30400 2 . VAL 116 116 30400 2 . GLY 117 117 30400 2 . ASN 118 118 30400 2 . LYS 119 119 30400 2 . CYS 120 120 30400 2 . ASP 121 121 30400 2 . LEU 122 122 30400 2 . PRO 123 123 30400 2 . SER 124 124 30400 2 . ARG 125 125 30400 2 . THR 126 126 30400 2 . VAL 127 127 30400 2 . ASP 128 128 30400 2 . THR 129 129 30400 2 . LYS 130 130 30400 2 . GLN 131 131 30400 2 . ALA 132 132 30400 2 . GLN 133 133 30400 2 . ASP 134 134 30400 2 . LEU 135 135 30400 2 . ALA 136 136 30400 2 . ARG 137 137 30400 2 . SER 138 138 30400 2 . TYR 139 139 30400 2 . GLY 140 140 30400 2 . ILE 141 141 30400 2 . PRO 142 142 30400 2 . PHE 143 143 30400 2 . ILE 144 144 30400 2 . GLU 145 145 30400 2 . THR 146 146 30400 2 . SER 147 147 30400 2 . ALA 148 148 30400 2 . LYS 149 149 30400 2 . THR 150 150 30400 2 . ARG 151 151 30400 2 . GLN 152 152 30400 2 . GLY 153 153 30400 2 . VAL 154 154 30400 2 . ASP 155 155 30400 2 . ASP 156 156 30400 2 . ALA 157 157 30400 2 . PHE 158 158 30400 2 . TYR 159 159 30400 2 . THR 160 160 30400 2 . LEU 161 161 30400 2 . VAL 162 162 30400 2 . ARG 163 163 30400 2 . GLU 164 164 30400 2 . ILE 165 165 30400 2 . ARG 166 166 30400 2 . LYS 167 167 30400 2 . HIS 168 168 30400 2 . LYS 169 169 30400 2 . GLU 170 170 30400 2 . LYS 171 171 30400 2 . MET 172 172 30400 2 . SER 173 173 30400 2 . LYS 174 174 30400 2 . ASP 175 175 30400 2 . GLY 176 176 30400 2 . LYS 177 177 30400 2 . LYS 178 178 30400 2 . LYS 179 179 30400 2 . LYS 180 180 30400 2 . LYS 181 181 30400 2 . LYS 182 182 30400 2 . SER 183 183 30400 2 . LYS 184 184 30400 2 . THR 185 185 30400 2 . LYS 186 186 30400 2 . CYS 187 187 30400 2 stop_ save_ save_entity_PCW _Entity.Sf_category entity _Entity.Sf_framecode entity_PCW _Entity.Entry_ID 30400 _Entity.ID 3 _Entity.BMRB_code PCW _Entity.Name entity_PCW _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PCW _Entity.Nonpolymer_comp_label $chem_comp_PCW _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 787.121 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 30400 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 30400 3 PCW 'Three letter code' 30400 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PCW $chem_comp_PCW 30400 3 stop_ save_ save_entity_17F _Entity.Sf_category entity _Entity.Sf_framecode entity_17F _Entity.Entry_ID 30400 _Entity.ID 4 _Entity.BMRB_code 17F _Entity.Name entity_17F _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 17F _Entity.Nonpolymer_comp_label $chem_comp_17F _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 788.043 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine BMRB 30400 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine BMRB 30400 4 17F 'Three letter code' 30400 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 17F $chem_comp_17F 30400 4 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 30400 _Entity.ID 5 _Entity.BMRB_code GNP _Entity.Name entity_GNP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 522.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 30400 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 30400 5 GNP 'Three letter code' 30400 5 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GNP $chem_comp_GNP 30400 5 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 30400 _Entity.ID 6 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 6 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 30400 6 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 30400 6 MG 'Three letter code' 30400 6 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 30400 6 stop_ save_ save_entity_EWS _Entity.Sf_category entity _Entity.Sf_framecode entity_EWS _Entity.Entry_ID 30400 _Entity.ID 7 _Entity.BMRB_code EWS _Entity.Name entity_EWS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID EWS _Entity.Nonpolymer_comp_label $chem_comp_EWS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 7 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 446.768 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5-bromo-N-{(2S,4S)-2-[(4-chlorophenyl)methyl]piperidin-4-yl}-1H-indole-3-carboxamide BMRB 30400 7 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5-bromo-N-{(2S,4S)-2-[(4-chlorophenyl)methyl]piperidin-4-yl}-1H-indole-3-carboxamide BMRB 30400 7 EWS 'Three letter code' 30400 7 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 EWS $chem_comp_EWS 30400 7 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30400 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . APOA1 . 30400 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'KRAS, KRAS2, RASK2' . 30400 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30400 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30400 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30400 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCW _Chem_comp.Entry_ID 30400 _Chem_comp.ID PCW _Chem_comp.Provenance PDB _Chem_comp.Name 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PCW _Chem_comp.PDB_code PCW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PCW _Chem_comp.Number_atoms_all 139 _Chem_comp.Number_atoms_nh 54 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMINIUM-4-OXIDE _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C44 H85 N O8 P' _Chem_comp.Formula_weight 787.121 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1T27 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 30400 PCW CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES CACTVS 3.341 30400 PCW CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30400 PCW CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC SMILES_CANONICAL CACTVS 3.341 30400 PCW ; InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1 ; InChI InChI 1.03 30400 PCW O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 10.04 30400 PCW SNKAWJBJQDLSFF-NVKMUCNASA-O InChIKey InChI 1.03 30400 PCW stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 30400 PCW 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30400 PCW stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 7.071 . 13.069 . 3.994 . -0.532 -4.697 0.784 1 . 30400 PCW C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.935 . 13.951 . 5.235 . -1.206 -4.035 1.988 2 . 30400 PCW C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 6.810 . 15.418 . 4.807 . -0.137 -3.483 2.932 3 . 30400 PCW C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 2.676 . 14.086 . 3.574 . 2.770 -4.336 -2.787 4 . 30400 PCW C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 1.515 . 13.914 . 2.531 . 3.841 -3.484 -3.471 5 . 30400 PCW C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.807 . 13.347 . 2.160 . 5.556 -4.497 -2.134 6 . 30400 PCW C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 0.343 . 12.151 . 3.907 . 5.943 -2.369 -3.170 7 . 30400 PCW C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -0.258 . 14.502 . 4.194 . 4.408 -2.548 -1.336 8 . 30400 PCW C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 8.200 . 16.971 . 6.195 . 1.762 -1.985 2.827 9 . 30400 PCW C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 8.246 . 17.711 . 7.516 . 2.674 -1.058 2.065 10 . 30400 PCW C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 9.049 . 19.005 . 7.417 . 3.744 -0.506 3.009 11 . 30400 PCW C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 10.368 . 18.960 . 8.177 . 4.670 0.435 2.236 12 . 30400 PCW C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 11.527 . 18.442 . 7.337 . 5.740 0.987 3.180 13 . 30400 PCW C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 12.815 . 18.258 . 8.120 . 6.666 1.928 2.406 14 . 30400 PCW C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 13.993 . 19.012 . 7.523 . 7.736 2.481 3.351 15 . 30400 PCW C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 14.132 . 20.431 . 8.057 . 8.662 3.421 2.577 16 . 30400 PCW C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 15.585 . 20.919 . 7.882 . 9.716 3.966 3.507 17 . 30400 PCW C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 15.762 . 22.189 . 7.427 . 10.983 3.856 3.196 18 . 30400 PCW C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 14.492 . 23.014 . 7.133 . 11.384 3.348 1.835 19 . 30400 PCW C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 14.687 . 23.830 . 5.864 . 12.362 4.333 1.191 20 . 30400 PCW C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 14.668 . 25.329 . 6.109 . 12.769 3.818 -0.191 21 . 30400 PCW C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 14.685 . 26.145 . 4.831 . 13.746 4.803 -0.836 22 . 30400 PCW C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 16.071 . 26.634 . 4.447 . 14.153 4.287 -2.217 23 . 30400 PCW C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 16.041 . 27.865 . 3.562 . 15.131 5.272 -2.862 24 . 30400 PCW C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 16.410 . 29.141 . 4.296 . 15.538 4.756 -4.243 25 . 30400 PCW C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 17.414 . 29.942 . 3.478 . 16.515 5.741 -4.888 26 . 30400 PCW C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 5.644 . 12.617 . 6.906 . -3.341 -3.187 1.224 27 . 30400 PCW C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 4.402 . 12.683 . 7.762 . -4.222 -2.061 0.750 28 . 30400 PCW C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 4.613 . 13.581 . 8.978 . -5.629 -2.596 0.472 29 . 30400 PCW C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 4.178 . 15.032 . 8.761 . -6.524 -1.452 -0.010 30 . 30400 PCW C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 3.752 . 15.751 . 10.040 . -7.930 -1.987 -0.288 31 . 30400 PCW C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 4.915 . 16.209 . 10.911 . -8.825 -0.844 -0.770 32 . 30400 PCW C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 4.843 . 17.675 . 11.307 . -10.231 -1.379 -1.048 33 . 30400 PCW C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 6.192 . 18.375 . 11.266 . -11.126 -0.236 -1.530 34 . 30400 PCW C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 6.075 . 19.774 . 11.907 . -12.511 -0.763 -1.804 35 . 30400 PCW C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . 7.232 . 20.378 . 12.306 . -13.550 -0.193 -1.246 36 . 30400 PCW C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 8.551 . 19.603 . 12.080 . -13.383 1.092 -0.477 37 . 30400 PCW C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.554 . 19.960 . 13.171 . -14.361 2.139 -1.014 38 . 30400 PCW C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.960 . 19.440 . 12.900 . -14.191 3.443 -0.233 39 . 30400 PCW C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . 11.917 . 20.513 . 12.402 . -15.169 4.490 -0.771 40 . 30400 PCW C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . 13.272 . 19.965 . 11.973 . -14.999 5.795 0.010 41 . 30400 PCW C46 C46 C46 C46 . C . . N 0 . . . 1 no no . . . . 14.451 . 20.716 . 12.579 . -15.977 6.842 -0.527 42 . 30400 PCW C47 C47 C47 C47 . C . . N 0 . . . 1 no no . . . . 15.737 . 19.895 . 12.633 . -15.807 8.147 0.254 43 . 30400 PCW C48 C48 C48 C48 . C . . N 0 . . . 1 no no . . . . 16.300 . 19.730 . 14.039 . -16.785 9.194 -0.284 44 . 30400 PCW N N N N . N . . N 1 . . . 1 no no . . . . 0.221 . 13.477 . 3.222 . 4.937 -3.224 -2.528 45 . 30400 PCW O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 5.689 . 13.695 . 5.822 . -2.056 -2.950 1.530 46 . 30400 PCW O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 6.863 . 16.287 . 5.938 . 0.742 -2.590 2.198 47 . 30400 PCW O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 9.187 . 16.945 . 5.440 . 1.948 -2.183 4.004 48 . 30400 PCW O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 6.501 . 11.741 . 7.100 . -3.791 -4.303 1.330 49 . 30400 PCW O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 5.086 . 11.084 . 3.716 . -0.112 -4.876 -2.176 50 . 30400 PCW O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 4.243 . 12.170 . 1.709 . 1.665 -5.771 -0.623 51 . 30400 PCW O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 5.997 . 13.349 . 3.062 . 0.352 -3.763 0.160 52 . 30400 PCW O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 3.391 . 12.880 . 3.925 . 2.131 -3.568 -1.765 53 . 30400 PCW P P P P . P . . S 0 . . . 1 no no . . . . 4.679 . 12.375 . 3.106 . 1.023 -4.522 -1.091 54 . 30400 PCW H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 8.073 . 13.171 . 3.517 . 0.035 -5.566 1.118 55 . 30400 PCW H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 7.124 . 11.986 . 4.255 . -1.292 -5.012 0.069 56 . 30400 PCW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 7.808 . 13.755 . 5.900 . -1.811 -4.772 2.516 57 . 30400 PCW H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 7.575 . 15.690 . 4.043 . 0.445 -4.307 3.344 58 . 30400 PCW H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 5.892 . 15.591 . 4.197 . -0.616 -2.934 3.743 59 . 30400 PCW H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 3.393 . 14.862 . 3.219 . 3.235 -5.216 -2.343 60 . 30400 PCW H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 2.288 . 14.579 . 4.495 . 2.030 -4.649 -3.523 61 . 30400 PCW H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 1.366 . 14.837 . 1.924 . 4.228 -4.015 -4.340 62 . 30400 PCW H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 1.799 . 13.215 . 1.709 . 3.403 -2.537 -3.789 63 . 30400 PCW H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -1.749 . 13.028 . 2.663 . 5.948 -4.999 -3.018 64 . 30400 PCW H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -0.925 . 14.270 . 1.547 . 6.369 -4.305 -1.434 65 . 30400 PCW H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -0.499 . 12.667 . 1.331 . 4.809 -5.132 -1.658 66 . 30400 PCW H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . -0.599 . 11.832 . 4.410 . 5.484 -1.424 -3.463 67 . 30400 PCW H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 0.699 . 11.367 . 3.198 . 6.757 -2.176 -2.470 68 . 30400 PCW H73 H73 H73 3H7 . H . . N 0 . . . 1 no no . . . . 1.197 . 12.150 . 4.623 . 6.336 -2.871 -4.055 69 . 30400 PCW H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -1.200 . 14.183 . 4.697 . 3.800 -3.247 -0.762 70 . 30400 PCW H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 0.532 . 14.759 . 4.936 . 5.235 -2.195 -0.721 71 . 30400 PCW H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -0.372 . 15.499 . 3.709 . 3.795 -1.700 -1.642 72 . 30400 PCW H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 7.220 . 17.900 . 7.910 . 2.093 -0.234 1.653 73 . 30400 PCW H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 8.630 . 17.057 . 8.333 . 3.154 -1.607 1.254 74 . 30400 PCW H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 9.216 . 19.285 . 6.350 . 4.325 -1.330 3.422 75 . 30400 PCW H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 8.435 . 19.876 . 7.742 . 3.264 0.042 3.820 76 . 30400 PCW H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 10.608 . 19.957 . 8.612 . 4.089 1.259 1.823 77 . 30400 PCW H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 10.264 . 18.369 . 9.116 . 5.150 -0.113 1.425 78 . 30400 PCW H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 11.244 . 17.496 . 6.817 . 6.321 0.163 3.593 79 . 30400 PCW H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 11.695 . 19.098 . 6.451 . 5.260 1.536 3.991 80 . 30400 PCW H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 12.670 . 18.532 . 9.191 . 6.085 2.752 1.994 81 . 30400 PCW H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 13.055 . 17.175 . 8.238 . 7.145 1.380 1.595 82 . 30400 PCW H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 14.940 . 18.441 . 7.663 . 8.317 1.656 3.763 83 . 30400 PCW H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 13.940 . 19.011 . 6.409 . 7.256 3.029 4.162 84 . 30400 PCW H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 13.397 . 21.127 . 7.589 . 8.081 4.246 2.164 85 . 30400 PCW H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 13.786 . 20.516 . 9.113 . 9.141 2.873 1.766 86 . 30400 PCW H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 16.509 . 20.352 . 8.084 . 9.425 4.446 4.430 87 . 30400 PCW H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 16.810 . 22.511 . 7.310 . 11.741 4.130 3.915 88 . 30400 PCW H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 13.579 . 22.374 . 7.083 . 10.498 3.252 1.208 89 . 30400 PCW H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . 14.196 . 23.651 . 7.999 . 11.864 2.375 1.938 90 . 30400 PCW H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 15.620 . 23.525 . 5.336 . 13.248 4.429 1.818 91 . 30400 PCW H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 13.937 . 23.544 . 5.089 . 11.882 5.307 1.088 92 . 30400 PCW H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 13.801 . 25.614 . 6.750 . 11.883 3.722 -0.819 93 . 30400 PCW H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 15.503 . 25.631 . 6.783 . 13.249 2.844 -0.089 94 . 30400 PCW H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . 14.219 . 25.576 . 3.992 . 14.632 4.898 -0.208 95 . 30400 PCW H242 H242 H242 2H24 . H . . N 0 . . . 0 no no . . . . 13.968 . 26.997 . 4.896 . 13.266 5.776 -0.938 96 . 30400 PCW H251 H251 H251 1H25 . H . . N 0 . . . 0 no no . . . . 16.696 . 26.810 . 5.353 . 13.267 4.191 -2.845 97 . 30400 PCW H252 H252 H252 2H25 . H . . N 0 . . . 0 no no . . . . 16.664 . 25.817 . 3.972 . 14.633 3.313 -2.115 98 . 30400 PCW H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 16.687 . 27.723 . 2.664 . 16.017 5.368 -2.234 99 . 30400 PCW H262 H262 H262 2H26 . H . . N 0 . . . 0 no no . . . . 15.050 . 27.968 . 3.061 . 14.651 6.245 -2.964 100 . 30400 PCW H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . 15.511 . 29.744 . 4.561 . 14.652 4.660 -4.871 101 . 30400 PCW H272 H272 H272 2H27 . H . . N 0 . . . 0 no no . . . . 16.780 . 28.937 . 5.327 . 16.018 3.783 -4.141 102 . 30400 PCW H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 17.685 . 30.879 . 4.017 . 16.805 5.374 -5.872 103 . 30400 PCW H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 18.312 . 29.338 . 3.212 . 16.035 6.714 -4.990 104 . 30400 PCW H283 H283 H283 3H28 . H . . N 0 . . . 0 no no . . . . 17.044 . 30.145 . 2.446 . 17.401 5.837 -4.260 105 . 30400 PCW H321 H321 H321 1H32 . H . . N 0 . . . 0 no no . . . . 3.512 . 13.000 . 7.168 . -4.273 -1.290 1.518 106 . 30400 PCW H322 H322 H322 2H32 . H . . N 0 . . . 0 no no . . . . 4.055 . 11.665 . 8.059 . -3.808 -1.636 -0.165 107 . 30400 PCW H331 H331 H331 1H33 . H . . N 0 . . . 0 no no . . . . 4.109 . 13.150 . 9.875 . -5.579 -3.367 -0.297 108 . 30400 PCW H332 H332 H332 2H33 . H . . N 0 . . . 0 no no . . . . 5.673 . 13.536 . 9.318 . -6.043 -3.021 1.386 109 . 30400 PCW H341 H341 H341 1H34 . H . . N 0 . . . 0 no no . . . . 4.977 . 15.606 . 8.236 . -6.574 -0.681 0.759 110 . 30400 PCW H342 H342 H342 2H34 . H . . N 0 . . . 0 no no . . . . 3.371 . 15.088 . 7.993 . -6.109 -1.027 -0.925 111 . 30400 PCW H351 H351 H351 1H35 . H . . N 0 . . . 0 no no . . . . 3.080 . 16.608 . 9.801 . -7.880 -2.759 -1.057 112 . 30400 PCW H352 H352 H352 2H35 . H . . N 0 . . . 0 no no . . . . 3.047 . 15.117 . 10.628 . -8.344 -2.412 0.626 113 . 30400 PCW H361 H361 H361 1H36 . H . . N 0 . . . 0 no no . . . . 5.008 . 15.561 . 11.814 . -8.875 -0.073 -0.001 114 . 30400 PCW H362 H362 H362 2H36 . H . . N 0 . . . 0 no no . . . . 5.888 . 15.982 . 10.417 . -8.410 -0.419 -1.684 115 . 30400 PCW H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 4.095 . 18.217 . 10.682 . -10.181 -2.150 -1.817 116 . 30400 PCW H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 4.366 . 17.792 . 12.308 . -10.645 -1.804 -0.134 117 . 30400 PCW H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.996 . 17.763 . 11.738 . -11.176 0.535 -0.761 118 . 30400 PCW H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 6.609 . 18.420 . 10.233 . -10.712 0.189 -2.444 119 . 30400 PCW H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 5.151 . 20.350 . 12.082 . -12.646 -1.610 -2.459 120 . 30400 PCW H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 7.114 . 21.376 . 12.758 . -14.527 -0.645 -1.338 121 . 30400 PCW H411 H411 H411 1H41 . H . . N 0 . . . 0 no no . . . . 8.383 . 18.503 . 12.008 . -13.587 0.912 0.579 122 . 30400 PCW H412 H412 H412 2H41 . H . . N 0 . . . 0 no no . . . . 8.965 . 19.770 . 11.058 . -12.362 1.455 -0.593 123 . 30400 PCW H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 9.568 . 21.060 . 13.348 . -14.157 2.318 -2.070 124 . 30400 PCW H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 9.191 . 19.615 . 14.167 . -15.382 1.776 -0.898 125 . 30400 PCW H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 11.373 . 18.929 . 13.801 . -14.395 3.264 0.822 126 . 30400 PCW H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 10.932 . 18.576 . 12.194 . -13.170 3.806 -0.349 127 . 30400 PCW H441 H441 H441 1H44 . H . . N 0 . . . 0 no no . . . . 11.452 . 21.106 . 11.580 . -14.965 4.670 -1.826 128 . 30400 PCW H442 H442 H442 2H44 . H . . N 0 . . . 0 no no . . . . 12.039 . 21.317 . 13.164 . -16.190 4.127 -0.655 129 . 30400 PCW H451 H451 H451 1H45 . H . . N 0 . . . 0 no no . . . . 13.344 . 18.874 . 12.192 . -15.203 5.616 1.066 130 . 30400 PCW H452 H452 H452 2H45 . H . . N 0 . . . 0 no no . . . . 13.351 . 19.936 . 10.861 . -13.978 6.158 -0.106 131 . 30400 PCW H461 H461 H461 1H46 . H . . N 0 . . . 0 no no . . . . 14.621 . 21.679 . 12.044 . -15.773 7.021 -1.583 132 . 30400 PCW H462 H462 H462 2H46 . H . . N 0 . . . 0 no no . . . . 14.190 . 21.107 . 13.590 . -16.998 6.479 -0.411 133 . 30400 PCW H471 H471 H471 1H47 . H . . N 0 . . . 0 no no . . . . 15.589 . 18.901 . 12.149 . -16.011 7.967 1.309 134 . 30400 PCW H472 H472 H472 2H47 . H . . N 0 . . . 0 no no . . . . 16.506 . 20.323 . 11.949 . -14.786 8.510 0.137 135 . 30400 PCW H481 H481 H481 1H48 . H . . N 0 . . . 0 no no . . . . 17.239 . 19.130 . 14.078 . -16.581 9.373 -1.339 136 . 30400 PCW H482 H482 H482 2H48 . H . . N 0 . . . 0 no no . . . . 16.447 . 20.723 . 14.522 . -17.806 8.831 -0.168 137 . 30400 PCW H483 H483 H483 3H48 . H . . N 0 . . . 0 no no . . . . 15.530 . 19.301 . 14.722 . -16.664 10.123 0.273 138 . 30400 PCW H1P H1P H1P H1P . H . . N 0 . . . 1 no no . . . . 5.366 . 11.215 . 4.614 . -0.504 -4.037 -2.454 139 . 30400 PCW stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 30400 PCW 2 . SING C1 O3P no N 2 . 30400 PCW 3 . SING C1 H11 no N 3 . 30400 PCW 4 . SING C1 H12 no N 4 . 30400 PCW 5 . SING C2 C3 no N 5 . 30400 PCW 6 . SING C2 O2 no N 6 . 30400 PCW 7 . SING C2 H2 no N 7 . 30400 PCW 8 . SING C3 O3 no N 8 . 30400 PCW 9 . SING C3 H31 no N 9 . 30400 PCW 10 . SING C3 H32 no N 10 . 30400 PCW 11 . SING C4 C5 no N 11 . 30400 PCW 12 . SING C4 O4P no N 12 . 30400 PCW 13 . SING C4 H41 no N 13 . 30400 PCW 14 . SING C4 H42 no N 14 . 30400 PCW 15 . SING C5 N no N 15 . 30400 PCW 16 . SING C5 H51 no N 16 . 30400 PCW 17 . SING C5 H52 no N 17 . 30400 PCW 18 . SING C6 N no N 18 . 30400 PCW 19 . SING C6 H61 no N 19 . 30400 PCW 20 . SING C6 H62 no N 20 . 30400 PCW 21 . SING C6 H63 no N 21 . 30400 PCW 22 . SING C7 N no N 22 . 30400 PCW 23 . SING C7 H71 no N 23 . 30400 PCW 24 . SING C7 H72 no N 24 . 30400 PCW 25 . SING C7 H73 no N 25 . 30400 PCW 26 . SING C8 N no N 26 . 30400 PCW 27 . SING C8 H81 no N 27 . 30400 PCW 28 . SING C8 H82 no N 28 . 30400 PCW 29 . SING C8 H83 no N 29 . 30400 PCW 30 . SING C11 C12 no N 30 . 30400 PCW 31 . SING C11 O3 no N 31 . 30400 PCW 32 . DOUB C11 O11 no N 32 . 30400 PCW 33 . SING C12 C13 no N 33 . 30400 PCW 34 . SING C12 H121 no N 34 . 30400 PCW 35 . SING C12 H122 no N 35 . 30400 PCW 36 . SING C13 C14 no N 36 . 30400 PCW 37 . SING C13 H131 no N 37 . 30400 PCW 38 . SING C13 H132 no N 38 . 30400 PCW 39 . SING C14 C15 no N 39 . 30400 PCW 40 . SING C14 H141 no N 40 . 30400 PCW 41 . SING C14 H142 no N 41 . 30400 PCW 42 . SING C15 C16 no N 42 . 30400 PCW 43 . SING C15 H151 no N 43 . 30400 PCW 44 . SING C15 H152 no N 44 . 30400 PCW 45 . SING C16 C17 no N 45 . 30400 PCW 46 . SING C16 H161 no N 46 . 30400 PCW 47 . SING C16 H162 no N 47 . 30400 PCW 48 . SING C17 C18 no N 48 . 30400 PCW 49 . SING C17 H171 no N 49 . 30400 PCW 50 . SING C17 H172 no N 50 . 30400 PCW 51 . SING C18 C19 no N 51 . 30400 PCW 52 . SING C18 H181 no N 52 . 30400 PCW 53 . SING C18 H182 no N 53 . 30400 PCW 54 . DOUB C19 C20 no Z 54 . 30400 PCW 55 . SING C19 H19 no N 55 . 30400 PCW 56 . SING C20 C21 no N 56 . 30400 PCW 57 . SING C20 H20 no N 57 . 30400 PCW 58 . SING C21 C22 no N 58 . 30400 PCW 59 . SING C21 H211 no N 59 . 30400 PCW 60 . SING C21 H212 no N 60 . 30400 PCW 61 . SING C22 C23 no N 61 . 30400 PCW 62 . SING C22 H221 no N 62 . 30400 PCW 63 . SING C22 H222 no N 63 . 30400 PCW 64 . SING C23 C24 no N 64 . 30400 PCW 65 . SING C23 H231 no N 65 . 30400 PCW 66 . SING C23 H232 no N 66 . 30400 PCW 67 . SING C24 C25 no N 67 . 30400 PCW 68 . SING C24 H241 no N 68 . 30400 PCW 69 . SING C24 H242 no N 69 . 30400 PCW 70 . SING C25 C26 no N 70 . 30400 PCW 71 . SING C25 H251 no N 71 . 30400 PCW 72 . SING C25 H252 no N 72 . 30400 PCW 73 . SING C26 C27 no N 73 . 30400 PCW 74 . SING C26 H261 no N 74 . 30400 PCW 75 . SING C26 H262 no N 75 . 30400 PCW 76 . SING C27 C28 no N 76 . 30400 PCW 77 . SING C27 H271 no N 77 . 30400 PCW 78 . SING C27 H272 no N 78 . 30400 PCW 79 . SING C28 H281 no N 79 . 30400 PCW 80 . SING C28 H282 no N 80 . 30400 PCW 81 . SING C28 H283 no N 81 . 30400 PCW 82 . SING C31 C32 no N 82 . 30400 PCW 83 . SING C31 O2 no N 83 . 30400 PCW 84 . DOUB C31 O31 no N 84 . 30400 PCW 85 . SING C32 C33 no N 85 . 30400 PCW 86 . SING C32 H321 no N 86 . 30400 PCW 87 . SING C32 H322 no N 87 . 30400 PCW 88 . SING C33 C34 no N 88 . 30400 PCW 89 . SING C33 H331 no N 89 . 30400 PCW 90 . SING C33 H332 no N 90 . 30400 PCW 91 . SING C34 C35 no N 91 . 30400 PCW 92 . SING C34 H341 no N 92 . 30400 PCW 93 . SING C34 H342 no N 93 . 30400 PCW 94 . SING C35 C36 no N 94 . 30400 PCW 95 . SING C35 H351 no N 95 . 30400 PCW 96 . SING C35 H352 no N 96 . 30400 PCW 97 . SING C36 C37 no N 97 . 30400 PCW 98 . SING C36 H361 no N 98 . 30400 PCW 99 . SING C36 H362 no N 99 . 30400 PCW 100 . SING C37 C38 no N 100 . 30400 PCW 101 . SING C37 H371 no N 101 . 30400 PCW 102 . SING C37 H372 no N 102 . 30400 PCW 103 . SING C38 C39 no N 103 . 30400 PCW 104 . SING C38 H381 no N 104 . 30400 PCW 105 . SING C38 H382 no N 105 . 30400 PCW 106 . DOUB C39 C40 no Z 106 . 30400 PCW 107 . SING C39 H39 no N 107 . 30400 PCW 108 . SING C40 C41 no N 108 . 30400 PCW 109 . SING C40 H40 no N 109 . 30400 PCW 110 . SING C41 C42 no N 110 . 30400 PCW 111 . SING C41 H411 no N 111 . 30400 PCW 112 . SING C41 H412 no N 112 . 30400 PCW 113 . SING C42 C43 no N 113 . 30400 PCW 114 . SING C42 H421 no N 114 . 30400 PCW 115 . SING C42 H422 no N 115 . 30400 PCW 116 . SING C43 C44 no N 116 . 30400 PCW 117 . SING C43 H431 no N 117 . 30400 PCW 118 . SING C43 H432 no N 118 . 30400 PCW 119 . SING C44 C45 no N 119 . 30400 PCW 120 . SING C44 H441 no N 120 . 30400 PCW 121 . SING C44 H442 no N 121 . 30400 PCW 122 . SING C45 C46 no N 122 . 30400 PCW 123 . SING C45 H451 no N 123 . 30400 PCW 124 . SING C45 H452 no N 124 . 30400 PCW 125 . SING C46 C47 no N 125 . 30400 PCW 126 . SING C46 H461 no N 126 . 30400 PCW 127 . SING C46 H462 no N 127 . 30400 PCW 128 . SING C47 C48 no N 128 . 30400 PCW 129 . SING C47 H471 no N 129 . 30400 PCW 130 . SING C47 H472 no N 130 . 30400 PCW 131 . SING C48 H481 no N 131 . 30400 PCW 132 . SING C48 H482 no N 132 . 30400 PCW 133 . SING C48 H483 no N 133 . 30400 PCW 134 . SING O1P P no N 134 . 30400 PCW 135 . SING O1P H1P no N 135 . 30400 PCW 136 . DOUB O2P P no N 136 . 30400 PCW 137 . SING O3P P no N 137 . 30400 PCW 138 . SING O4P P no N 138 . 30400 PCW stop_ save_ save_chem_comp_17F _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_17F _Chem_comp.Entry_ID 30400 _Chem_comp.ID 17F _Chem_comp.Provenance PDB _Chem_comp.Name O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 17F _Chem_comp.PDB_code 17F _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-06-21 _Chem_comp.Modified_date 2013-06-21 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 17F _Chem_comp.Number_atoms_all 132 _Chem_comp.Number_atoms_nh 54 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C42 H78 N O10 P' _Chem_comp.Formula_weight 788.043 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4HYT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30400 17F CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC SMILES 'OpenEye OEToolkits' 1.7.6 30400 17F CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC SMILES CACTVS 3.370 30400 17F CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC SMILES_CANONICAL CACTVS 3.370 30400 17F ; InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1 ; InChI InChI 1.03 30400 17F O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 12.01 30400 17F WTBFLCSPLLEDEM-JIDRGYQWSA-N InChIKey InChI 1.03 30400 17F stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30400 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine 'SYSTEMATIC NAME' ACDLabs 12.01 30400 17F stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -71.302 . 64.881 . -74.056 . -3.063 3.140 -2.630 1 . 30400 17F N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -70.855 . 65.042 . -76.364 . -2.948 0.741 -3.108 2 . 30400 17F O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -67.929 . 66.314 . -73.372 . -1.877 5.477 -0.927 3 . 30400 17F P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . -69.075 . 65.478 . -72.844 . -1.099 4.246 -1.195 4 . 30400 17F C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -70.840 . 64.142 . -75.258 . -3.852 1.832 -2.720 5 . 30400 17F O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -68.598 . 64.074 . -73.109 . -0.089 4.506 -2.421 6 . 30400 17F C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -71.682 . 62.922 . -75.469 . -4.942 1.972 -3.750 7 . 30400 17F O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -70.357 . 65.822 . -73.701 . -2.105 3.047 -1.574 8 . 30400 17F C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -68.516 . 65.104 . -70.252 . 0.645 4.743 0.767 9 . 30400 17F O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -71.269 . 61.967 . -76.173 . -4.788 1.518 -4.859 10 . 30400 17F C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -68.754 . 65.634 . -68.848 . 1.274 4.048 1.977 11 . 30400 17F O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -72.785 . 62.794 . -74.890 . -6.086 2.601 -3.435 12 . 30400 17F C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -69.977 . 64.977 . -68.257 . 0.168 3.525 2.896 13 . 30400 17F O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -69.306 . 65.674 . -71.272 . -0.259 3.846 0.118 14 . 30400 17F C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -70.520 . 63.832 . -66.171 . -1.760 2.126 2.802 15 . 30400 17F O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -69.708 . 64.036 . -67.280 . -0.728 2.670 2.137 16 . 30400 17F C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -70.008 . 63.005 . -65.017 . -2.731 1.228 2.081 17 . 30400 17F O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -71.721 . 63.840 . -66.360 . -1.909 2.357 3.979 18 . 30400 17F C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -70.246 . 63.548 . -63.639 . -3.803 0.746 3.060 19 . 30400 17F O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -67.586 . 65.551 . -68.061 . 2.093 2.938 1.525 20 . 30400 17F C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -69.813 . 62.535 . -62.619 . -4.790 -0.166 2.328 21 . 30400 17F O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . -67.708 . 65.038 . -65.840 . 3.813 4.320 1.405 22 . 30400 17F C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -70.973 . 61.715 . -62.159 . -5.862 -0.648 3.307 23 . 30400 17F C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -70.498 . 60.487 . -61.460 . -6.848 -1.560 2.575 24 . 30400 17F C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -67.401 . 65.856 . -66.700 . 3.383 3.200 1.262 25 . 30400 17F C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -66.267 . 66.721 . -66.243 . 4.295 2.097 0.789 26 . 30400 17F C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -65.921 . 66.346 . -64.828 . 5.700 2.659 0.564 27 . 30400 17F C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -64.877 . 67.236 . -64.235 . 6.626 1.539 0.083 28 . 30400 17F C1X C1X C1X C1X . C . . N 0 . . . 1 no no . . . . -71.710 . 59.661 . -60.990 . -7.920 -2.042 3.555 29 . 30400 17F C1Y C1Y C1Y C1Y . C . . N 0 . . . 1 no no . . . . -65.516 . 68.125 . -63.152 . 8.031 2.101 -0.142 30 . 30400 17F C1Z C1Z C1Z C1Z . C . . N 0 . . . 1 no no . . . . -65.006 . 69.570 . -63.307 . 8.957 0.981 -0.622 31 . 30400 17F C2X C2X C2X C2X . C . . N 0 . . . 1 no no . . . . -71.748 . 59.636 . -59.451 . -8.907 -2.954 2.822 32 . 30400 17F C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -71.760 . 58.176 . -58.961 . -9.963 -3.429 3.787 33 . 30400 17F C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -73.023 . 57.469 . -59.487 . -11.231 -3.283 3.493 34 . 30400 17F C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -74.306 . 58.279 . -59.750 . -11.637 -2.799 2.125 35 . 30400 17F C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -73.957 . 59.546 . -60.553 . -12.637 -3.782 1.512 36 . 30400 17F C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -75.068 . 60.536 . -60.949 . -13.049 -3.290 0.123 37 . 30400 17F C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -74.720 . 61.803 . -61.752 . -14.048 -4.273 -0.490 38 . 30400 17F C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -75.830 . 62.793 . -62.149 . -14.460 -3.781 -1.879 39 . 30400 17F C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . -75.482 . 64.060 . -62.952 . -15.459 -4.764 -2.492 40 . 30400 17F C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . -76.593 . 65.050 . -63.349 . -15.872 -4.273 -3.881 41 . 30400 17F C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . -76.244 . 66.317 . -64.152 . -16.871 -5.256 -4.495 42 . 30400 17F C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . -65.494 . 70.666 . -62.342 . 10.362 1.543 -0.847 43 . 30400 17F C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . -64.984 . 72.111 . -62.496 . 11.288 0.423 -1.327 44 . 30400 17F C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . -65.472 . 73.207 . -61.531 . 12.672 0.976 -1.549 45 . 30400 17F C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . -64.962 . 74.652 . -61.686 . 13.705 0.399 -0.988 46 . 30400 17F C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . -63.631 . 74.646 . -62.460 . 13.535 -0.911 -0.262 47 . 30400 17F C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . -62.904 . 75.972 . -62.752 . 14.527 -1.934 -0.818 48 . 30400 17F C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . -61.573 . 75.967 . -63.526 . 14.354 -3.264 -0.082 49 . 30400 17F C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . -60.846 . 77.293 . -63.819 . 15.346 -4.288 -0.638 50 . 30400 17F C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -59.515 . 77.287 . -64.593 . 15.173 -5.618 0.098 51 . 30400 17F C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . -58.789 . 78.613 . -64.885 . 16.165 -6.641 -0.458 52 . 30400 17F C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . -57.457 . 78.607 . -65.659 . 15.992 -7.971 0.278 53 . 30400 17F C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -56.731 . 79.933 . -65.951 . 16.984 -8.995 -0.278 54 . 30400 17F H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -71.446 . 64.175 . -73.225 . -2.547 3.318 -3.574 55 . 30400 17F H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . -72.254 . 65.384 . -74.279 . -3.748 3.964 -2.429 56 . 30400 17F HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -70.547 . 64.565 . -77.187 . -2.524 0.925 -4.005 57 . 30400 17F HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . -71.785 . 65.382 . -76.505 . -2.245 0.584 -2.401 58 . 30400 17F H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -69.805 . 63.813 . -75.081 . -4.295 1.608 -1.749 59 . 30400 17F HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -67.742 . 64.102 . -73.519 . 0.454 3.740 -2.652 60 . 30400 17F H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -67.460 . 65.283 . -70.505 . 0.102 5.629 1.099 61 . 30400 17F H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . -68.712 . 64.022 . -70.240 . 1.429 5.037 0.069 62 . 30400 17F H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -69.001 . 66.700 . -68.961 . 1.894 4.759 2.522 63 . 30400 17F HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . -73.152 . 61.941 . -75.091 . -6.756 2.666 -4.129 64 . 30400 17F H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -70.608 . 65.762 . -67.814 . 0.613 2.953 3.710 65 . 30400 17F H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . -70.527 . 64.480 . -69.070 . -0.392 4.365 3.305 66 . 30400 17F H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -70.491 . 62.018 . -65.074 . -3.203 1.781 1.269 67 . 30400 17F H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -68.922 . 62.889 . -65.146 . -2.198 0.369 1.674 68 . 30400 17F H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -69.667 . 64.474 . -63.505 . -3.331 0.193 3.872 69 . 30400 17F H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -71.317 . 63.763 . -63.510 . -4.336 1.605 3.467 70 . 30400 17F H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -69.058 . 61.872 . -63.067 . -5.262 0.387 1.516 71 . 30400 17F H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . -69.376 . 63.057 . -61.755 . -4.257 -1.025 1.921 72 . 30400 17F H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -71.586 . 62.311 . -61.467 . -5.390 -1.201 4.119 73 . 30400 17F H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . -71.579 . 61.425 . -63.030 . -6.395 0.211 3.714 74 . 30400 17F H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -69.889 . 59.885 . -62.150 . -7.320 -1.007 1.763 75 . 30400 17F H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . -69.890 . 60.773 . -60.589 . -6.315 -2.419 2.168 76 . 30400 17F H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -65.394 . 66.562 . -66.893 . 4.334 1.310 1.541 77 . 30400 17F H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . -66.567 . 67.778 . -66.284 . 3.914 1.687 -0.147 78 . 30400 17F H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -66.831 . 66.413 . -64.214 . 5.661 3.446 -0.189 79 . 30400 17F H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -65.548 . 65.311 . -64.819 . 6.081 3.069 1.499 80 . 30400 17F H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -64.084 . 66.621 . -63.784 . 6.665 0.752 0.836 81 . 30400 17F H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . -64.445 . 67.871 . -65.023 . 6.245 1.129 -0.852 82 . 30400 17F H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -72.635 . 60.117 . -61.372 . -7.449 -2.595 4.367 83 . 30400 17F H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -71.623 . 58.633 . -61.371 . -8.453 -1.183 3.962 84 . 30400 17F H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -66.610 . 68.109 . -63.263 . 7.992 2.888 -0.895 85 . 30400 17F H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -65.242 . 67.744 . -62.157 . 8.412 2.511 0.794 86 . 30400 17F H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -63.910 . 69.532 . -63.216 . 8.996 0.194 0.131 87 . 30400 17F H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -65.279 . 69.896 . -64.322 . 8.575 0.571 -1.557 88 . 30400 17F H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -70.859 . 60.149 . -59.054 . -9.379 -2.401 2.010 89 . 30400 17F H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -72.655 . 60.149 . -59.098 . -8.374 -3.813 2.415 90 . 30400 17F H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -71.000 . 57.719 . -58.344 . -9.674 -3.889 4.720 91 . 30400 17F H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -73.009 . 56.405 . -59.671 . -11.986 -3.510 4.232 92 . 30400 17F H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -75.016 . 57.665 . -60.324 . -12.101 -1.816 2.211 93 . 30400 17F H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -74.761 . 58.567 . -58.791 . -10.756 -2.731 1.488 94 . 30400 17F H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -73.227 . 60.111 . -59.954 . -12.173 -4.765 1.427 95 . 30400 17F H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -73.483 . 59.210 . -61.487 . -13.518 -3.849 2.150 96 . 30400 17F H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -75.798 . 59.971 . -61.547 . -13.512 -2.307 0.208 97 . 30400 17F H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . -75.541 . 60.872 . -60.015 . -12.167 -3.222 -0.515 98 . 30400 17F H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . -73.990 . 62.368 . -61.153 . -13.585 -5.256 -0.575 99 . 30400 17F H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . -74.246 . 61.467 . -62.686 . -14.929 -4.341 0.148 100 . 30400 17F H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . -76.560 . 62.228 . -62.748 . -14.923 -2.798 -1.794 101 . 30400 17F H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . -76.304 . 63.129 . -61.215 . -13.579 -3.714 -2.517 102 . 30400 17F H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . -74.752 . 64.625 . -62.353 . -14.996 -5.747 -2.578 103 . 30400 17F H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . -75.008 . 63.724 . -63.886 . -16.341 -4.832 -1.855 104 . 30400 17F H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -77.323 . 64.485 . -63.948 . -16.335 -3.290 -3.796 105 . 30400 17F H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . -77.067 . 65.386 . -62.415 . -14.990 -4.205 -4.519 106 . 30400 17F H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . -77.160 . 66.896 . -64.340 . -16.407 -6.239 -4.580 107 . 30400 17F H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . -75.534 . 66.930 . -63.578 . -17.752 -5.324 -3.857 108 . 30400 17F H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . -75.789 . 66.029 . -65.111 . -17.164 -4.905 -5.484 109 . 30400 17F H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . -66.590 . 70.705 . -62.433 . 10.323 2.330 -1.600 110 . 30400 17F H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . -65.222 . 70.340 . -61.327 . 10.743 1.953 0.088 111 . 30400 17F H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . -63.888 . 72.072 . -62.405 . 11.327 -0.364 -0.574 112 . 30400 17F H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . -65.256 . 72.437 . -63.511 . 10.906 0.013 -2.262 113 . 30400 17F H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . -66.172 . 72.963 . -60.746 . 12.812 1.848 -2.170 114 . 30400 17F H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -65.461 . 75.533 . -61.310 . 14.679 0.862 -1.044 115 . 30400 17F H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -62.932 . 74.021 . -61.885 . 13.722 -0.764 0.802 116 . 30400 17F H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -63.831 . 74.173 . -63.433 . 12.518 -1.276 -0.405 117 . 30400 17F H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . -63.603 . 76.597 . -63.327 . 14.340 -2.081 -1.882 118 . 30400 17F H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . -62.704 . 76.445 . -61.779 . 15.544 -1.569 -0.675 119 . 30400 17F H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . -60.874 . 75.342 . -62.951 . 14.541 -3.118 0.982 120 . 30400 17F H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . -61.773 . 75.493 . -64.498 . 13.337 -3.629 -0.225 121 . 30400 17F H68 H68 H68 H68 . H . . N 0 . . . 1 no no . . . . -61.545 . 77.918 . -64.394 . 15.159 -4.435 -1.702 122 . 30400 17F H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . -60.646 . 77.767 . -62.847 . 16.363 -3.923 -0.495 123 . 30400 17F H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . -58.816 . 76.662 . -64.018 . 15.361 -5.471 1.162 124 . 30400 17F H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . -59.715 . 76.814 . -65.566 . 14.156 -5.983 -0.045 125 . 30400 17F H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -59.488 . 79.238 . -65.460 . 15.978 -6.788 -1.522 126 . 30400 17F H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . -58.589 . 79.087 . -63.912 . 17.182 -6.277 -0.315 127 . 30400 17F H74 H74 H74 H74 . H . . N 0 . . . 1 no no . . . . -56.758 . 77.982 . -65.084 . 16.180 -7.825 1.342 128 . 30400 17F H75 H75 H75 H75 . H . . N 0 . . . 1 no no . . . . -57.657 . 78.133 . -66.632 . 14.975 -8.336 0.135 129 . 30400 17F H76 H76 H76 H76 . H . . N 0 . . . 1 no no . . . . -55.805 . 79.730 . -66.509 . 16.797 -9.142 -1.342 130 . 30400 17F H77 H77 H77 H77 . H . . N 0 . . . 1 no no . . . . -57.384 . 80.584 . -66.550 . 18.001 -8.630 -0.135 131 . 30400 17F H78 H78 H78 H78 . H . . N 0 . . . 1 no no . . . . -56.485 . 80.433 . -65.002 . 16.861 -9.943 0.246 132 . 30400 17F stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 O3 no N 1 . 30400 17F 2 . SING N1 C2 no N 2 . 30400 17F 3 . DOUB O1 P1 no N 3 . 30400 17F 4 . SING P1 O6 no N 4 . 30400 17F 5 . SING C2 C1 no N 5 . 30400 17F 6 . SING O2 P1 no N 6 . 30400 17F 7 . SING C3 C2 no N 7 . 30400 17F 8 . SING C3 O5 no N 8 . 30400 17F 9 . SING O3 P1 no N 9 . 30400 17F 10 . SING C4 C5 no N 10 . 30400 17F 11 . DOUB O4 C3 no N 11 . 30400 17F 12 . SING C5 C6 no N 12 . 30400 17F 13 . SING C5 O9 no N 13 . 30400 17F 14 . SING C6 O7 no N 14 . 30400 17F 15 . SING O6 C4 no N 15 . 30400 17F 16 . SING C7 C8 no N 16 . 30400 17F 17 . SING O7 C7 no N 17 . 30400 17F 18 . SING C8 C9 no N 18 . 30400 17F 19 . DOUB O8 C7 no N 19 . 30400 17F 20 . SING C9 C10 no N 20 . 30400 17F 21 . SING O9 C17 no N 21 . 30400 17F 22 . SING C10 C11 no N 22 . 30400 17F 23 . SING C11 C12 no N 23 . 30400 17F 24 . SING C12 C1X no N 24 . 30400 17F 25 . DOUB C17 O10 no N 25 . 30400 17F 26 . SING C17 C18 no N 26 . 30400 17F 27 . SING C18 C19 no N 27 . 30400 17F 28 . SING C19 C20 no N 28 . 30400 17F 29 . SING C20 C1Y no N 29 . 30400 17F 30 . SING C1Y C1Z no N 30 . 30400 17F 31 . SING C1X C2X no N 31 . 30400 17F 32 . SING C2X C21 no N 32 . 30400 17F 33 . DOUB C21 C22 no Z 33 . 30400 17F 34 . SING C22 C23 no N 34 . 30400 17F 35 . SING C23 C24 no N 35 . 30400 17F 36 . SING C24 C25 no N 36 . 30400 17F 37 . SING C25 C26 no N 37 . 30400 17F 38 . SING C26 C27 no N 38 . 30400 17F 39 . SING C27 C28 no N 39 . 30400 17F 40 . SING C28 C29 no N 40 . 30400 17F 41 . SING C29 C30 no N 41 . 30400 17F 42 . SING C1Z C31 no N 42 . 30400 17F 43 . SING C31 C32 no N 43 . 30400 17F 44 . SING C32 C33 no N 44 . 30400 17F 45 . DOUB C33 C34 no Z 45 . 30400 17F 46 . SING C34 C35 no N 46 . 30400 17F 47 . SING C35 C36 no N 47 . 30400 17F 48 . SING C36 C37 no N 48 . 30400 17F 49 . SING C37 C38 no N 49 . 30400 17F 50 . SING C38 C39 no N 50 . 30400 17F 51 . SING C39 C40 no N 51 . 30400 17F 52 . SING C40 C41 no N 52 . 30400 17F 53 . SING C41 C42 no N 53 . 30400 17F 54 . SING C1 H1 no N 54 . 30400 17F 55 . SING C1 H1A no N 55 . 30400 17F 56 . SING N1 HN1 no N 56 . 30400 17F 57 . SING N1 HN1A no N 57 . 30400 17F 58 . SING C2 H2 no N 58 . 30400 17F 59 . SING O2 HO2 no N 59 . 30400 17F 60 . SING C4 H4 no N 60 . 30400 17F 61 . SING C4 H4A no N 61 . 30400 17F 62 . SING C5 H5 no N 62 . 30400 17F 63 . SING O5 HO5 no N 63 . 30400 17F 64 . SING C6 H6 no N 64 . 30400 17F 65 . SING C6 H6A no N 65 . 30400 17F 66 . SING C8 H8 no N 66 . 30400 17F 67 . SING C8 H8A no N 67 . 30400 17F 68 . SING C9 H9 no N 68 . 30400 17F 69 . SING C9 H9A no N 69 . 30400 17F 70 . SING C10 H10 no N 70 . 30400 17F 71 . SING C10 H10A no N 71 . 30400 17F 72 . SING C11 H11 no N 72 . 30400 17F 73 . SING C11 H11A no N 73 . 30400 17F 74 . SING C12 H12 no N 74 . 30400 17F 75 . SING C12 H12A no N 75 . 30400 17F 76 . SING C18 H18 no N 76 . 30400 17F 77 . SING C18 H18A no N 77 . 30400 17F 78 . SING C19 H19 no N 78 . 30400 17F 79 . SING C19 H19A no N 79 . 30400 17F 80 . SING C20 H20 no N 80 . 30400 17F 81 . SING C20 H20A no N 81 . 30400 17F 82 . SING C1X H29 no N 82 . 30400 17F 83 . SING C1X H30 no N 83 . 30400 17F 84 . SING C1Y H31 no N 84 . 30400 17F 85 . SING C1Y H32 no N 85 . 30400 17F 86 . SING C1Z H33 no N 86 . 30400 17F 87 . SING C1Z H34 no N 87 . 30400 17F 88 . SING C2X H35 no N 88 . 30400 17F 89 . SING C2X H36 no N 89 . 30400 17F 90 . SING C21 H37 no N 90 . 30400 17F 91 . SING C22 H38 no N 91 . 30400 17F 92 . SING C23 H39 no N 92 . 30400 17F 93 . SING C23 H40 no N 93 . 30400 17F 94 . SING C24 H41 no N 94 . 30400 17F 95 . SING C24 H42 no N 95 . 30400 17F 96 . SING C25 H43 no N 96 . 30400 17F 97 . SING C25 H44 no N 97 . 30400 17F 98 . SING C26 H45 no N 98 . 30400 17F 99 . SING C26 H46 no N 99 . 30400 17F 100 . SING C27 H47 no N 100 . 30400 17F 101 . SING C27 H48 no N 101 . 30400 17F 102 . SING C28 H49 no N 102 . 30400 17F 103 . SING C28 H50 no N 103 . 30400 17F 104 . SING C29 H51 no N 104 . 30400 17F 105 . SING C29 H52 no N 105 . 30400 17F 106 . SING C30 H53 no N 106 . 30400 17F 107 . SING C30 H54 no N 107 . 30400 17F 108 . SING C30 H55 no N 108 . 30400 17F 109 . SING C31 H56 no N 109 . 30400 17F 110 . SING C31 H57 no N 110 . 30400 17F 111 . SING C32 H58 no N 111 . 30400 17F 112 . SING C32 H59 no N 112 . 30400 17F 113 . SING C33 H60 no N 113 . 30400 17F 114 . SING C34 H61 no N 114 . 30400 17F 115 . SING C35 H62 no N 115 . 30400 17F 116 . SING C35 H63 no N 116 . 30400 17F 117 . SING C36 H64 no N 117 . 30400 17F 118 . SING C36 H65 no N 118 . 30400 17F 119 . SING C37 H66 no N 119 . 30400 17F 120 . SING C37 H67 no N 120 . 30400 17F 121 . SING C38 H68 no N 121 . 30400 17F 122 . SING C38 H69 no N 122 . 30400 17F 123 . SING C39 H70 no N 123 . 30400 17F 124 . SING C39 H71 no N 124 . 30400 17F 125 . SING C40 H72 no N 125 . 30400 17F 126 . SING C40 H73 no N 126 . 30400 17F 127 . SING C41 H74 no N 127 . 30400 17F 128 . SING C41 H75 no N 128 . 30400 17F 129 . SING C42 H76 no N 129 . 30400 17F 130 . SING C42 H77 no N 130 . 30400 17F 131 . SING C42 H78 no N 131 . 30400 17F stop_ save_ save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 30400 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CTQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 30400 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 30400 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 30400 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 30400 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 30400 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30400 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30400 GNP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 30400 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30400 GNP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 no no . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 30400 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 30400 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 30400 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 30400 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 30400 GNP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 30400 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 30400 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 30400 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 30400 GNP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 30400 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 30400 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 30400 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 30400 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 30400 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 30400 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 30400 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 30400 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 30400 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 30400 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 30400 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 30400 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 30400 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 30400 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 30400 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 30400 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 30400 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 30400 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 30400 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 30400 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 30400 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 30400 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 30400 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 30400 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 30400 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 30400 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 30400 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 30400 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 30400 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 30400 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 30400 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 30400 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 30400 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 30400 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 30400 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 30400 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 30400 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 30400 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 30400 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 30400 GNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 30400 GNP 2 . SING PG O2G no N 2 . 30400 GNP 3 . SING PG O3G no N 3 . 30400 GNP 4 . SING PG N3B no N 4 . 30400 GNP 5 . SING O2G HOG2 no N 5 . 30400 GNP 6 . SING O3G HOG3 no N 6 . 30400 GNP 7 . SING N3B PB no N 7 . 30400 GNP 8 . SING N3B HNB3 no N 8 . 30400 GNP 9 . DOUB PB O1B no N 9 . 30400 GNP 10 . SING PB O2B no N 10 . 30400 GNP 11 . SING PB O3A no N 11 . 30400 GNP 12 . SING O2B HOB2 no N 12 . 30400 GNP 13 . SING O3A PA no N 13 . 30400 GNP 14 . DOUB PA O1A no N 14 . 30400 GNP 15 . SING PA O2A no N 15 . 30400 GNP 16 . SING PA O5' no N 16 . 30400 GNP 17 . SING O2A HOA2 no N 17 . 30400 GNP 18 . SING O5' C5' no N 18 . 30400 GNP 19 . SING C5' C4' no N 19 . 30400 GNP 20 . SING C5' H5'2 no N 20 . 30400 GNP 21 . SING C5' H5'1 no N 21 . 30400 GNP 22 . SING C4' O4' no N 22 . 30400 GNP 23 . SING C4' C3' no N 23 . 30400 GNP 24 . SING C4' H4' no N 24 . 30400 GNP 25 . SING O4' C1' no N 25 . 30400 GNP 26 . SING C3' O3' no N 26 . 30400 GNP 27 . SING C3' C2' no N 27 . 30400 GNP 28 . SING C3' H3' no N 28 . 30400 GNP 29 . SING O3' HO3' no N 29 . 30400 GNP 30 . SING C2' O2' no N 30 . 30400 GNP 31 . SING C2' C1' no N 31 . 30400 GNP 32 . SING C2' H2' no N 32 . 30400 GNP 33 . SING O2' HO2' no N 33 . 30400 GNP 34 . SING C1' N9 no N 34 . 30400 GNP 35 . SING C1' H1' no N 35 . 30400 GNP 36 . SING N9 C8 yes N 36 . 30400 GNP 37 . SING N9 C4 yes N 37 . 30400 GNP 38 . DOUB C8 N7 yes N 38 . 30400 GNP 39 . SING C8 H8 no N 39 . 30400 GNP 40 . SING N7 C5 yes N 40 . 30400 GNP 41 . SING C5 C6 yes N 41 . 30400 GNP 42 . DOUB C5 C4 yes N 42 . 30400 GNP 43 . DOUB C6 O6 no N 43 . 30400 GNP 44 . SING C6 N1 yes N 44 . 30400 GNP 45 . SING N1 C2 yes N 45 . 30400 GNP 46 . SING N1 HN1 no N 46 . 30400 GNP 47 . SING C2 N2 no N 47 . 30400 GNP 48 . DOUB C2 N3 yes N 48 . 30400 GNP 49 . SING N2 HN21 no N 49 . 30400 GNP 50 . SING N2 HN22 no N 50 . 30400 GNP 51 . SING N3 C4 yes N 51 . 30400 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 30400 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 30400 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 30400 MG [Mg++] SMILES CACTVS 3.341 30400 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 30400 MG [Mg+2] SMILES ACDLabs 10.04 30400 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 30400 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30400 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 30400 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30400 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30400 MG stop_ save_ save_chem_comp_EWS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EWS _Chem_comp.Entry_ID 30400 _Chem_comp.ID EWS _Chem_comp.Provenance PDB _Chem_comp.Name 5-bromo-N-{(2S,4R)-2-[(4-chlorophenyl)methyl]piperidin-4-yl}-1H-indole-3-carboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code EWS _Chem_comp.PDB_code EWS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-03-03 _Chem_comp.Modified_date 2018-03-03 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EWS _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/t16-,17+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H21 Br Cl N3 O' _Chem_comp.Formula_weight 446.768 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6CCX _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Clc1ccc(C[C@H]2C[C@@H](CCN2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1 SMILES_CANONICAL CACTVS 3.385 30400 EWS Clc1ccc(C[CH]2C[CH](CCN2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1 SMILES CACTVS 3.385 30400 EWS GGXKHDYKPGTZBA-SJORKVTESA-N InChIKey InChI 1.03 30400 EWS ; InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/t16-,17+/m1/s1 ; InChI InChI 1.03 30400 EWS c1cc(ccc1CC2CC(CCN2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl SMILES 'OpenEye OEToolkits' 2.0.6 30400 EWS c1cc(ccc1C[C@H]2C[C@@H](CCN2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30400 EWS c1cc(ccc1Cl)CC2CC(CCN2)NC(=O)c3cnc4ccc(cc34)Br SMILES ACDLabs 12.01 30400 EWS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5-bromanyl-~{N}-[(2~{S},4~{R})-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-1~{H}-indole-3-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30400 EWS 5-bromo-N-{(2S,4R)-2-[(4-chlorophenyl)methyl]piperidin-4-yl}-1H-indole-3-carboxamide 'SYSTEMATIC NAME' ACDLabs 12.01 30400 EWS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CAD CAD CAD C1 . C . . N 0 . . . 1 yes no . . . . 12.349 . 7.950 . 9.342 . -7.066 -0.040 -0.787 1 . 30400 EWS CAE CAE CAE C2 . C . . N 0 . . . 1 yes no . . . . 10.886 . 9.846 . 9.614 . -6.232 1.596 0.751 2 . 30400 EWS CAF CAF CAF C3 . C . . N 0 . . . 1 yes no . . . . 11.803 . 7.374 . 10.490 . -6.191 -0.975 -0.267 3 . 30400 EWS CAG CAG CAG C4 . C . . N 0 . . . 1 yes no . . . . 10.348 . 9.267 . 10.754 . -5.365 0.658 1.278 4 . 30400 EWS CAH CAH CAH C5 . C . . N 0 . . . 1 yes no . . . . 11.281 . 1.588 . 19.262 . 5.530 2.132 0.029 5 . 30400 EWS CAI CAI CAI C6 . C . . N 0 . . . 1 yes no . . . . 11.408 . 2.596 . 20.207 . 4.375 2.852 0.242 6 . 30400 EWS CAJ CAJ CAJ C7 . C . . N 0 . . . 1 yes no . . . . 10.816 . 5.990 . 19.851 . 1.009 1.574 0.579 7 . 30400 EWS CAK CAK CAK C8 . C . . N 0 . . . 1 yes no . . . . 10.478 . 3.251 . 17.741 . 4.291 0.078 0.010 8 . 30400 EWS CAL CAL CAL C9 . C . . N 0 . . . 1 no no . . . . 13.453 . 7.671 . 14.463 . -2.048 -1.919 -1.609 9 . 30400 EWS CAM CAM CAM C10 . C . . N 0 . . . 1 no no . . . . 13.068 . 6.365 . 15.147 . -1.008 -2.873 -1.018 10 . 30400 EWS CAN CAN CAN C11 . C . . N 0 . . . 1 no no . . . . 10.334 . 7.505 . 12.388 . -4.387 -1.645 1.334 11 . 30400 EWS CAO CAO CAO C12 . C . . N 0 . . . 1 no no . . . . 10.810 . 7.508 . 14.841 . -2.054 -2.533 1.222 12 . 30400 EWS CAS CAS CAS C13 . C . . N 0 . . . 1 no no . . . . 11.137 . 6.184 . 17.587 . 1.143 -0.944 0.335 13 . 30400 EWS CAT CAT CAT C14 . C . . N 0 . . . 1 yes no . . . . 11.884 . 9.187 . 8.903 . -7.087 1.246 -0.278 14 . 30400 EWS CAU CAU CAU C15 . C . . N 0 . . . 1 yes no . . . . 10.777 . 1.920 . 18.013 . 5.491 0.749 -0.086 15 . 30400 EWS CAV CAV CAV C16 . C . . N 0 . . . 1 yes no . . . . 10.806 . 8.036 . 11.195 . -5.340 -0.626 0.766 16 . 30400 EWS CAW CAW CAW C17 . C . . N 0 . . . 1 yes no . . . . 10.638 . 5.511 . 18.620 . 1.701 0.414 0.389 17 . 30400 EWS CAX CAX CAX C18 . C . . N 0 . . . 1 yes no . . . . 11.104 . 3.852 . 19.890 . 3.155 2.192 0.347 18 . 30400 EWS CAY CAY CAY C19 . C . . N 0 . . . 1 yes no . . . . 10.698 . 4.182 . 18.665 . 3.117 0.793 0.235 19 . 30400 EWS CAZ CAZ CAZ C20 . C . . R 0 . . . 1 no no . . . . 11.554 . 6.230 . 15.183 . -0.738 -2.489 0.439 20 . 30400 EWS NAP NAP NAP N1 . N . . N 0 . . . 1 no no . . . . 12.709 . 7.772 . 13.199 . -3.288 -1.999 -0.826 21 . 30400 EWS NAQ NAQ NAQ N2 . N . . N 0 . . . 1 no no . . . . 11.030 . 5.586 . 16.394 . -0.182 -1.135 0.494 22 . 30400 EWS NAR NAR NAR N3 . N . . N 0 . . . 1 yes no . . . . 11.160 . 4.963 . 20.620 . 1.862 2.626 0.554 23 . 30400 EWS OAA OAA OAA O1 . O . . N 0 . . . 1 no no . . . . 11.841 . 7.174 . 17.782 . 1.876 -1.896 0.146 24 . 30400 EWS CBA CBA CBA C21 . C . . S 0 . . . 1 no no . . . . 11.283 . 7.998 . 13.483 . -3.064 -1.589 0.567 25 . 30400 EWS CLB CLB CLB CL1 . CL . . N 0 . . . 0 no no . . . . 12.513 . 9.881 . 7.456 . -8.186 2.420 -0.932 26 . 30400 EWS BRC BRC BRC BR1 . BR . . N 0 . . . 0 no no . . . . 10.327 . 0.573 . 16.782 . 7.090 -0.217 -0.379 27 . 30400 EWS HAD HAD HAD H1 . H . . N 0 . . . 1 no no . . . . 13.129 . 7.439 . 8.797 . -7.730 -0.313 -1.594 28 . 30400 EWS HAE HAE HAE H2 . H . . N 0 . . . 1 no no . . . . 10.530 . 10.809 . 9.278 . -6.251 2.599 1.151 29 . 30400 EWS HAF HAF HAF H3 . H . . N 0 . . . 1 no no . . . . 12.156 . 6.412 . 10.831 . -6.171 -1.978 -0.666 30 . 30400 EWS HAG HAG HAG H4 . H . . N 0 . . . 1 no no . . . . 9.569 . 9.778 . 11.300 . -4.706 0.928 2.090 31 . 30400 EWS HAH HAH HAH H5 . H . . N 0 . . . 1 no no . . . . 11.567 . 0.572 . 19.493 . 6.475 2.649 -0.053 32 . 30400 EWS HAI HAI HAI H6 . H . . N 0 . . . 1 no no . . . . 11.754 . 2.361 . 21.202 . 4.417 3.928 0.326 33 . 30400 EWS HAJ HAJ HAJ H7 . H . . N 0 . . . 1 no no . . . . 10.702 . 7.017 . 20.164 . -0.059 1.644 0.725 34 . 30400 EWS HAK HAK HAK H8 . H . . N 0 . . . 1 no no . . . . 10.068 . 3.528 . 16.781 . 4.262 -0.998 -0.080 35 . 30400 EWS HAL HAL HAL H9 . H . . N 0 . . . 1 no no . . . . 14.534 . 7.679 . 14.259 . -1.664 -0.899 -1.578 36 . 30400 EWS HAM HAM HAM H10 . H . . N 0 . . . 1 no no . . . . 13.197 . 8.520 . 15.113 . -2.253 -2.199 -2.642 37 . 30400 EWS HAN HAN HAN H11 . H . . N 0 . . . 1 no no . . . . 13.497 . 5.520 . 14.589 . -1.385 -3.895 -1.061 38 . 30400 EWS HAO HAO HAO H12 . H . . N 0 . . . 1 no no . . . . 13.460 . 6.362 . 16.175 . -0.083 -2.802 -1.590 39 . 30400 EWS HAP HAP HAP H13 . H . . N 0 . . . 1 no no . . . . 9.311 . 7.858 . 12.584 . -4.206 -1.427 2.386 40 . 30400 EWS HAQ HAQ HAQ H14 . H . . N 0 . . . 1 no no . . . . 10.341 . 6.406 . 12.345 . -4.820 -2.641 1.238 41 . 30400 EWS HAR HAR HAR H15 . H . . N 0 . . . 1 no no . . . . 11.018 . 8.273 . 15.604 . -2.448 -3.550 1.214 42 . 30400 EWS HAS HAS HAS H16 . H . . N 0 . . . 1 no no . . . . 9.729 . 7.309 . 14.807 . -1.876 -2.220 2.251 43 . 30400 EWS HAZ HAZ HAZ H17 . H . . N 0 . . . 1 no no . . . . 11.315 . 5.539 . 14.361 . -0.030 -3.193 0.877 44 . 30400 EWS H1 H1 H1 H18 . H . . N 0 . . . 1 no no . . . . 12.815 . 6.923 . 12.682 . -3.684 -2.926 -0.870 45 . 30400 EWS HBD HBD HBD H20 . H . . N 0 . . . 1 no no . . . . 10.589 . 4.691 . 16.327 . -0.767 -0.376 0.644 46 . 30400 EWS HBE HBE HBE H21 . H . . N 0 . . . 1 no no . . . . 11.418 . 5.016 . 21.585 . 1.601 3.553 0.667 47 . 30400 EWS HBA HBA HBA H22 . H . . N 0 . . . 1 no no . . . . 11.152 . 9.090 . 13.507 . -2.675 -0.571 0.587 48 . 30400 EWS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CLB CAT no N 1 . 30400 EWS 2 . DOUB CAT CAD yes N 2 . 30400 EWS 3 . SING CAT CAE yes N 3 . 30400 EWS 4 . SING CAD CAF yes N 4 . 30400 EWS 5 . DOUB CAE CAG yes N 5 . 30400 EWS 6 . DOUB CAF CAV yes N 6 . 30400 EWS 7 . SING CAG CAV yes N 7 . 30400 EWS 8 . SING CAV CAN no N 8 . 30400 EWS 9 . SING CAN CBA no N 9 . 30400 EWS 10 . SING NAP CBA no N 10 . 30400 EWS 11 . SING NAP CAL no N 11 . 30400 EWS 12 . SING CBA CAO no N 12 . 30400 EWS 13 . SING CAL CAM no N 13 . 30400 EWS 14 . SING CAO CAZ no N 14 . 30400 EWS 15 . SING CAM CAZ no N 15 . 30400 EWS 16 . SING CAZ NAQ no N 16 . 30400 EWS 17 . SING NAQ CAS no N 17 . 30400 EWS 18 . SING BRC CAU no N 18 . 30400 EWS 19 . DOUB CAS OAA no N 19 . 30400 EWS 20 . SING CAS CAW no N 20 . 30400 EWS 21 . DOUB CAK CAU yes N 21 . 30400 EWS 22 . SING CAK CAY yes N 22 . 30400 EWS 23 . SING CAU CAH yes N 23 . 30400 EWS 24 . SING CAW CAY yes N 24 . 30400 EWS 25 . DOUB CAW CAJ yes N 25 . 30400 EWS 26 . DOUB CAY CAX yes N 26 . 30400 EWS 27 . DOUB CAH CAI yes N 27 . 30400 EWS 28 . SING CAJ NAR yes N 28 . 30400 EWS 29 . SING CAX CAI yes N 29 . 30400 EWS 30 . SING CAX NAR yes N 30 . 30400 EWS 31 . SING CAD HAD no N 31 . 30400 EWS 32 . SING CAE HAE no N 32 . 30400 EWS 33 . SING CAF HAF no N 33 . 30400 EWS 34 . SING CAG HAG no N 34 . 30400 EWS 35 . SING CAH HAH no N 35 . 30400 EWS 36 . SING CAI HAI no N 36 . 30400 EWS 37 . SING CAJ HAJ no N 37 . 30400 EWS 38 . SING CAK HAK no N 38 . 30400 EWS 39 . SING CAL HAL no N 39 . 30400 EWS 40 . SING CAL HAM no N 40 . 30400 EWS 41 . SING CAM HAN no N 41 . 30400 EWS 42 . SING CAM HAO no N 42 . 30400 EWS 43 . SING CAN HAP no N 43 . 30400 EWS 44 . SING CAN HAQ no N 44 . 30400 EWS 45 . SING CAO HAR no N 45 . 30400 EWS 46 . SING CAO HAS no N 46 . 30400 EWS 47 . SING CAZ HAZ no N 47 . 30400 EWS 48 . SING NAP H1 no N 48 . 30400 EWS 49 . SING NAQ HBD no N 49 . 30400 EWS 50 . SING NAR HBE no N 50 . 30400 EWS 51 . SING CBA HBA no N 51 . 30400 EWS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30400 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GTPase KRas isoform b' 'U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C' . . 2 $entity_2 . . 0.2 . . mM . . . . 30400 1 2 'Membrane Scaffold Protein' 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 30400 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30400 1 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30400 1 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 30400 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 30400 1 7 GMPPNP 'natural abundance' . . . . . . 0.2 . . mM . . . . 30400 1 8 DOPC 'natural abundance' . . . . . . 12 . . mM . . . . 30400 1 9 DOPS 'natural abundance' . . . . . . 3.2 . . mM . . . . 30400 1 10 PE-MCC 'natural abundance' . . . . . . 0.8 . . mM . . . . 30400 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30400 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 1 mM Cmpd2, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GTPase KRas isoform b' 'U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C' . . 2 $entity_2 . . 0.2 . . mM . . . . 30400 2 2 'Membrane Scaffold Protein' 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 30400 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30400 2 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30400 2 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 30400 2 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 30400 2 7 GMPPNP 'natural abundance' . . . . . . 0.2 . . mM . . . . 30400 2 8 DOPC 'natural abundance' . . . . . . 12 . . mM . . . . 30400 2 9 DOPS 'natural abundance' . . . . . . 3.2 . . mM . . . . 30400 2 10 PE-MCC 'natural abundance' . . . . . . 0.8 . . mM . . . . 30400 2 11 Cmpd2 'natural abundance' . . . . . . 1 . . mM . . . . 30400 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30400 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-15N] GTPase KRas isoform b, 1 mM Cmpd2, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GTPase KRas isoform b' [U-15N] . . 2 $entity_2 . . 0.2 . . mM . . . . 30400 3 2 'sodium chloride' 'natural abundance' . . 1 $entity_1 . . 100 . . mM . . . . 30400 3 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30400 3 4 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 30400 3 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 30400 3 6 GMPPNP 'natural abundance' . . . . . . 0.2 . . mM . . . . 30400 3 7 Cmpd2 'natural abundance' . . . . . . 1 . . mM . . . . 30400 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30400 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30400 1 pH 7.4 . pH 30400 1 pressure 1 . atm 30400 1 temperature 298 . K 30400 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30400 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30400 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30400 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30400 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30400 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 30400 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30400 _Experiment_list.ID 1 _Experiment_list.Details ; HADDOCK modelling consists of (I) rigid-body docking, (II) a semi-flexible refinement stage, and (III) final refinement in explicit solvent (final gentle water). The starting structure is 2MSE. Distance restraints are based on PRE and NOE. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC, 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30400 1 2 '2D 1H-13C HMQC, 1H-15N TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30400 1 3 3D_15N-separated_NOESY no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30400 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30400 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 30400 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30400 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC, 1H-15N TROSY' . . . 30400 1 2 '2D 1H-13C HMQC, 1H-15N TROSY' . . . 30400 1 3 3D_15N-separated_NOESY . . . 30400 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 3 3 MET H H 1 8.197 . . . . . . . B 3 MET H1 . 30400 1 2 . 2 2 3 3 MET N N 15 122.73 . . . . . . . B 3 MET N . 30400 1 3 . 2 2 4 4 THR H H 1 8.542 . . . . . . . B 4 THR H . 30400 1 4 . 2 2 4 4 THR N N 15 123.442 . . . . . . . B 4 THR N . 30400 1 5 . 2 2 5 5 GLU H H 1 8.242 . . . . . . . B 5 GLU H . 30400 1 6 . 2 2 5 5 GLU N N 15 127.422 . . . . . . . B 5 GLU N . 30400 1 7 . 2 2 7 7 LYS H H 1 9.012 . . . . . . . B 7 LYS H . 30400 1 8 . 2 2 7 7 LYS N N 15 124.362 . . . . . . . B 7 LYS N . 30400 1 9 . 2 2 8 8 LEU H H 1 9.133 . . . . . . . B 8 LEU H . 30400 1 10 . 2 2 8 8 LEU HD21 H 1 0.865 . . . . . . . B 8 LEU HD21 . 30400 1 11 . 2 2 8 8 LEU HD22 H 1 0.865 . . . . . . . B 8 LEU HD22 . 30400 1 12 . 2 2 8 8 LEU HD23 H 1 0.865 . . . . . . . B 8 LEU HD23 . 30400 1 13 . 2 2 8 8 LEU CD2 C 13 23.665 . . . . . . . B 8 LEU CD2 . 30400 1 14 . 2 2 8 8 LEU N N 15 126.925 . . . . . . . B 8 LEU N . 30400 1 15 . 2 2 11 11 VAL H H 1 8.922 . . . . . . . B 11 VAL H . 30400 1 16 . 2 2 11 11 VAL N N 15 120.901 . . . . . . . B 11 VAL N . 30400 1 17 . 2 2 16 16 VAL H H 1 7.329 . . . . . . . B 16 VAL H . 30400 1 18 . 2 2 16 16 VAL HG11 H 1 0.892 . . . . . . . B 16 VAL HG11 . 30400 1 19 . 2 2 16 16 VAL HG12 H 1 0.892 . . . . . . . B 16 VAL HG12 . 30400 1 20 . 2 2 16 16 VAL HG13 H 1 0.892 . . . . . . . B 16 VAL HG13 . 30400 1 21 . 2 2 16 16 VAL CG1 C 13 14.838 . . . . . . . B 16 VAL CG1 . 30400 1 22 . 2 2 16 16 VAL N N 15 112.959 . . . . . . . B 16 VAL N . 30400 1 23 . 2 2 21 21 LEU HD11 H 1 0.547 . . . . . . . B 21 LEU HD11 . 30400 1 24 . 2 2 21 21 LEU HD12 H 1 0.547 . . . . . . . B 21 LEU HD12 . 30400 1 25 . 2 2 21 21 LEU HD13 H 1 0.547 . . . . . . . B 21 LEU HD13 . 30400 1 26 . 2 2 21 21 LEU CD1 C 13 23.907 . . . . . . . B 21 LEU CD1 . 30400 1 27 . 2 2 22 22 THR H H 1 7.662 . . . . . . . B 22 THR H . 30400 1 28 . 2 2 22 22 THR N N 15 117.549 . . . . . . . B 22 THR N . 30400 1 29 . 2 2 23 23 ILE HD11 H 1 0.513 . . . . . . . B 23 ILE HD11 . 30400 1 30 . 2 2 23 23 ILE HD12 H 1 0.513 . . . . . . . B 23 ILE HD12 . 30400 1 31 . 2 2 23 23 ILE HD13 H 1 0.513 . . . . . . . B 23 ILE HD13 . 30400 1 32 . 2 2 23 23 ILE CD1 C 13 8.736 . . . . . . . B 23 ILE CD1 . 30400 1 33 . 2 2 25 25 LEU HD11 H 1 -0.325 . . . . . . . B 25 LEU HD11 . 30400 1 34 . 2 2 25 25 LEU HD12 H 1 -0.325 . . . . . . . B 25 LEU HD12 . 30400 1 35 . 2 2 25 25 LEU HD13 H 1 -0.325 . . . . . . . B 25 LEU HD13 . 30400 1 36 . 2 2 25 25 LEU CD1 C 13 21.216 . . . . . . . B 25 LEU CD1 . 30400 1 37 . 2 2 26 26 ILE HD11 H 1 0.389 . . . . . . . B 26 ILE HD11 . 30400 1 38 . 2 2 26 26 ILE HD12 H 1 0.389 . . . . . . . B 26 ILE HD12 . 30400 1 39 . 2 2 26 26 ILE HD13 H 1 0.389 . . . . . . . B 26 ILE HD13 . 30400 1 40 . 2 2 26 26 ILE CD1 C 13 7.872 . . . . . . . B 26 ILE CD1 . 30400 1 41 . 2 2 31 31 VAL H H 1 7.766 . . . . . . . B 31 VAL H . 30400 1 42 . 2 2 31 31 VAL N N 15 125.681 . . . . . . . B 31 VAL N . 30400 1 43 . 2 2 33 33 GLU H H 1 7.602 . . . . . . . B 33 GLU H . 30400 1 44 . 2 2 33 33 GLU N N 15 119.42 . . . . . . . B 33 GLU N . 30400 1 45 . 2 2 38 38 ILE HD11 H 1 0.714 . . . . . . . B 38 ILE HD11 . 30400 1 46 . 2 2 38 38 ILE HD12 H 1 0.714 . . . . . . . B 38 ILE HD12 . 30400 1 47 . 2 2 38 38 ILE HD13 H 1 0.714 . . . . . . . B 38 ILE HD13 . 30400 1 48 . 2 2 38 38 ILE CD1 C 13 10.007 . . . . . . . B 38 ILE CD1 . 30400 1 49 . 2 2 43 43 ARG H H 1 8.328 . . . . . . . B 43 ARG H . 30400 1 50 . 2 2 43 43 ARG N N 15 120.92 . . . . . . . B 43 ARG N . 30400 1 51 . 2 2 45 45 GLN H H 1 8.747 . . . . . . . B 45 GLN H . 30400 1 52 . 2 2 45 45 GLN N N 15 129.621 . . . . . . . B 45 GLN N . 30400 1 53 . 2 2 46 46 VAL H H 1 8.937 . . . . . . . B 46 VAL H . 30400 1 54 . 2 2 46 46 VAL N N 15 122.408 . . . . . . . B 46 VAL N . 30400 1 55 . 2 2 47 47 VAL H H 1 7.998 . . . . . . . B 47 VAL H . 30400 1 56 . 2 2 47 47 VAL N N 15 122.857 . . . . . . . B 47 VAL N . 30400 1 57 . 2 2 48 48 ILE H H 1 8.211 . . . . . . . B 48 ILE H . 30400 1 58 . 2 2 48 48 ILE HD11 H 1 0.361 . . . . . . . B 48 ILE HD11 . 30400 1 59 . 2 2 48 48 ILE HD12 H 1 0.361 . . . . . . . B 48 ILE HD12 . 30400 1 60 . 2 2 48 48 ILE HD13 H 1 0.361 . . . . . . . B 48 ILE HD13 . 30400 1 61 . 2 2 48 48 ILE CD1 C 13 12.257 . . . . . . . B 48 ILE CD1 . 30400 1 62 . 2 2 48 48 ILE N N 15 126.52 . . . . . . . B 48 ILE N . 30400 1 63 . 2 2 50 50 GLY H H 1 8.164 . . . . . . . B 50 GLY H . 30400 1 64 . 2 2 50 50 GLY N N 15 104.01 . . . . . . . B 50 GLY N . 30400 1 65 . 2 2 51 51 GLU H H 1 7.577 . . . . . . . B 51 GLU H . 30400 1 66 . 2 2 51 51 GLU N N 15 123.314 . . . . . . . B 51 GLU N . 30400 1 67 . 2 2 52 52 THR H H 1 8.897 . . . . . . . B 52 THR H . 30400 1 68 . 2 2 52 52 THR N N 15 126.533 . . . . . . . B 52 THR N . 30400 1 69 . 2 2 53 53 CYS H H 1 9.242 . . . . . . . B 53 CYS H . 30400 1 70 . 2 2 53 53 CYS N N 15 125.783 . . . . . . . B 53 CYS N . 30400 1 71 . 2 2 54 54 LEU H H 1 8.697 . . . . . . . B 54 LEU H . 30400 1 72 . 2 2 54 54 LEU N N 15 123.399 . . . . . . . B 54 LEU N . 30400 1 73 . 2 2 55 55 LEU H H 1 8.904 . . . . . . . B 55 LEU H . 30400 1 74 . 2 2 55 55 LEU N N 15 125.053 . . . . . . . B 55 LEU N . 30400 1 75 . 2 2 57 57 ILE HD11 H 1 0.451 . . . . . . . B 57 ILE HD11 . 30400 1 76 . 2 2 57 57 ILE HD12 H 1 0.451 . . . . . . . B 57 ILE HD12 . 30400 1 77 . 2 2 57 57 ILE HD13 H 1 0.451 . . . . . . . B 57 ILE HD13 . 30400 1 78 . 2 2 57 57 ILE CD1 C 13 12.071 . . . . . . . B 57 ILE CD1 . 30400 1 79 . 2 2 72 72 GLN H H 1 7.772 . . . . . . . B 72 GLN H . 30400 1 80 . 2 2 72 72 GLN N N 15 117.535 . . . . . . . B 72 GLN N . 30400 1 81 . 2 2 76 76 THR H H 1 7.533 . . . . . . . B 76 THR H . 30400 1 82 . 2 2 76 76 THR N N 15 109.394 . . . . . . . B 76 THR N . 30400 1 83 . 2 2 78 78 GLU H H 1 8.719 . . . . . . . B 78 GLU H . 30400 1 84 . 2 2 78 78 GLU N N 15 122.262 . . . . . . . B 78 GLU N . 30400 1 85 . 2 2 79 79 GLY H H 1 7.729 . . . . . . . B 77 GLY H . 30400 1 86 . 2 2 79 79 GLY N N 15 108.495 . . . . . . . B 77 GLY N . 30400 1 87 . 2 2 81 81 LEU H H 1 9.148 . . . . . . . B 81 LEU H . 30400 1 88 . 2 2 81 81 LEU HD11 H 1 0.023 . . . . . . . B 81 LEU HD11 . 30400 1 89 . 2 2 81 81 LEU HD12 H 1 0.023 . . . . . . . B 81 LEU HD12 . 30400 1 90 . 2 2 81 81 LEU HD13 H 1 0.023 . . . . . . . B 81 LEU HD13 . 30400 1 91 . 2 2 81 81 LEU HD21 H 1 0.081 . . . . . . . B 81 LEU HD21 . 30400 1 92 . 2 2 81 81 LEU HD22 H 1 0.081 . . . . . . . B 81 LEU HD22 . 30400 1 93 . 2 2 81 81 LEU HD23 H 1 0.081 . . . . . . . B 81 LEU HD23 . 30400 1 94 . 2 2 81 81 LEU CD1 C 13 22.064 . . . . . . . B 81 LEU CD1 . 30400 1 95 . 2 2 81 81 LEU CD2 C 13 22.622 . . . . . . . B 81 LEU CD2 . 30400 1 96 . 2 2 81 81 LEU N N 15 127.763 . . . . . . . B 81 LEU N . 30400 1 97 . 2 2 82 82 CYS H H 1 8.616 . . . . . . . B 82 CYS H . 30400 1 98 . 2 2 82 82 CYS N N 15 125.347 . . . . . . . B 82 CYS N . 30400 1 99 . 2 2 84 84 PHE H H 1 9.231 . . . . . . . B 84 PHE H . 30400 1 100 . 2 2 84 84 PHE N N 15 124.338 . . . . . . . B 84 PHE N . 30400 1 101 . 2 2 86 86 ILE H H 1 8.343 . . . . . . . B 86 ILE H . 30400 1 102 . 2 2 86 86 ILE HD11 H 1 0.7 . . . . . . . B 86 ILE HD11 . 30400 1 103 . 2 2 86 86 ILE HD12 H 1 0.7 . . . . . . . B 86 ILE HD12 . 30400 1 104 . 2 2 86 86 ILE HD13 H 1 0.7 . . . . . . . B 86 ILE HD13 . 30400 1 105 . 2 2 86 86 ILE CD1 C 13 12.488 . . . . . . . B 86 ILE CD1 . 30400 1 106 . 2 2 86 86 ILE N N 15 114.281 . . . . . . . B 86 ILE N . 30400 1 107 . 2 2 90 90 LYS H H 1 8.351 . . . . . . . B 90 LYS H . 30400 1 108 . 2 2 90 90 LYS N N 15 124.691 . . . . . . . B 90 LYS N . 30400 1 109 . 2 2 91 91 SER H H 1 7.818 . . . . . . . B 91 SER H . 30400 1 110 . 2 2 91 91 SER N N 15 114.764 . . . . . . . B 91 SER N . 30400 1 111 . 2 2 92 92 PHE H H 1 7.319 . . . . . . . B 92 PHE H . 30400 1 112 . 2 2 92 92 PHE N N 15 125.27 . . . . . . . B 92 PHE N . 30400 1 113 . 2 2 94 94 ASP H H 1 8.448 . . . . . . . B 94 ASP H . 30400 1 114 . 2 2 94 94 ASP N N 15 117.7 . . . . . . . B 94 ASP N . 30400 1 115 . 2 2 95 95 ILE HD11 H 1 0.724 . . . . . . . B 95 ILE HD11 . 30400 1 116 . 2 2 95 95 ILE HD12 H 1 0.724 . . . . . . . B 95 ILE HD12 . 30400 1 117 . 2 2 95 95 ILE HD13 H 1 0.724 . . . . . . . B 95 ILE HD13 . 30400 1 118 . 2 2 95 95 ILE CD1 C 13 6.476 . . . . . . . B 95 ILE CD1 . 30400 1 119 . 2 2 97 97 HIS H H 1 7.043 . . . . . . . B 97 HIS H . 30400 1 120 . 2 2 97 97 HIS N N 15 117.406 . . . . . . . B 97 HIS N . 30400 1 121 . 2 2 102 102 ILE HD11 H 1 0.234 . . . . . . . B 102 ILE HD11 . 30400 1 122 . 2 2 102 102 ILE HD12 H 1 0.234 . . . . . . . B 102 ILE HD12 . 30400 1 123 . 2 2 102 102 ILE HD13 H 1 0.234 . . . . . . . B 102 ILE HD13 . 30400 1 124 . 2 2 102 102 ILE CD1 C 13 12.484 . . . . . . . B 102 ILE CD1 . 30400 1 125 . 2 2 104 104 ARG H H 1 7.591 . . . . . . . B 104 ARG H . 30400 1 126 . 2 2 104 104 ARG N N 15 118.764 . . . . . . . B 104 ARG N . 30400 1 127 . 2 2 107 107 ASP H H 1 7.805 . . . . . . . B 107 ASP H . 30400 1 128 . 2 2 107 107 ASP N N 15 121.554 . . . . . . . B 107 ASP N . 30400 1 129 . 2 2 108 108 SER H H 1 7.506 . . . . . . . B 108 SER H . 30400 1 130 . 2 2 108 108 SER N N 15 109.719 . . . . . . . B 108 SER N . 30400 1 131 . 2 2 111 111 VAL H H 1 7.476 . . . . . . . B 111 VAL H . 30400 1 132 . 2 2 111 111 VAL N N 15 121.984 . . . . . . . B 111 VAL N . 30400 1 133 . 2 2 115 115 LEU H H 1 8.825 . . . . . . . B 115 LEU H . 30400 1 134 . 2 2 115 115 LEU HD11 H 1 0.989 . . . . . . . B 115 LEU HD11 . 30400 1 135 . 2 2 115 115 LEU HD12 H 1 0.989 . . . . . . . B 115 LEU HD12 . 30400 1 136 . 2 2 115 115 LEU HD13 H 1 0.989 . . . . . . . B 115 LEU HD13 . 30400 1 137 . 2 2 115 115 LEU HD21 H 1 1.261 . . . . . . . B 115 LEU HD21 . 30400 1 138 . 2 2 115 115 LEU HD22 H 1 1.261 . . . . . . . B 115 LEU HD22 . 30400 1 139 . 2 2 115 115 LEU HD23 H 1 1.261 . . . . . . . B 115 LEU HD23 . 30400 1 140 . 2 2 115 115 LEU CD1 C 13 24.32 . . . . . . . B 115 LEU CD1 . 30400 1 141 . 2 2 115 115 LEU CD2 C 13 22.557 . . . . . . . B 115 LEU CD2 . 30400 1 142 . 2 2 115 115 LEU N N 15 129.314 . . . . . . . B 115 LEU N . 30400 1 143 . 2 2 116 116 VAL H H 1 9.054 . . . . . . . B 116 VAL H . 30400 1 144 . 2 2 116 116 VAL N N 15 128.421 . . . . . . . B 116 VAL N . 30400 1 145 . 2 2 117 117 GLY H H 1 8.085 . . . . . . . B 117 GLY H . 30400 1 146 . 2 2 117 117 GLY N N 15 113.937 . . . . . . . B 117 GLY N . 30400 1 147 . 2 2 119 119 LYS H H 1 7.214 . . . . . . . B 119 LYS H . 30400 1 148 . 2 2 119 119 LYS N N 15 112.68 . . . . . . . B 119 LYS N . 30400 1 149 . 2 2 120 120 CYS H H 1 8.742 . . . . . . . B 120 CYS H . 30400 1 150 . 2 2 120 120 CYS N N 15 113.189 . . . . . . . B 120 CYS N . 30400 1 151 . 2 2 121 121 ASP H H 1 8.405 . . . . . . . B 121 ASP H . 30400 1 152 . 2 2 121 121 ASP N N 15 116.587 . . . . . . . B 121 ASP N . 30400 1 153 . 2 2 122 122 LEU H H 1 7.663 . . . . . . . B 122 LEU H . 30400 1 154 . 2 2 122 122 LEU HD21 H 1 0.8 . . . . . . . B 122 LEU HD21 . 30400 1 155 . 2 2 122 122 LEU HD22 H 1 0.8 . . . . . . . B 122 LEU HD22 . 30400 1 156 . 2 2 122 122 LEU HD23 H 1 0.8 . . . . . . . B 122 LEU HD23 . 30400 1 157 . 2 2 122 122 LEU CD2 C 13 24.288 . . . . . . . B 122 LEU CD2 . 30400 1 158 . 2 2 122 122 LEU N N 15 122.073 . . . . . . . B 122 LEU N . 30400 1 159 . 2 2 124 124 SER H H 1 7.173 . . . . . . . B 124 SER H . 30400 1 160 . 2 2 124 124 SER N N 15 113.794 . . . . . . . B 124 SER N . 30400 1 161 . 2 2 126 126 THR H H 1 9.023 . . . . . . . B 126 THR H . 30400 1 162 . 2 2 126 126 THR N N 15 114.939 . . . . . . . B 126 THR N . 30400 1 163 . 2 2 127 127 VAL H H 1 7.464 . . . . . . . B 127 VAL H . 30400 1 164 . 2 2 127 127 VAL HG11 H 1 -0.21 . . . . . . . B 127 VAL HG11 . 30400 1 165 . 2 2 127 127 VAL HG12 H 1 -0.21 . . . . . . . B 127 VAL HG12 . 30400 1 166 . 2 2 127 127 VAL HG13 H 1 -0.21 . . . . . . . B 127 VAL HG13 . 30400 1 167 . 2 2 127 127 VAL CG1 C 13 16.397 . . . . . . . B 127 VAL CG1 . 30400 1 168 . 2 2 127 127 VAL N N 15 124.89 . . . . . . . B 127 VAL N . 30400 1 169 . 2 2 128 128 ASP H H 1 8.483 . . . . . . . B 128 ASP H . 30400 1 170 . 2 2 128 128 ASP N N 15 128.911 . . . . . . . B 128 ASP N . 30400 1 171 . 2 2 132 132 ALA H H 1 6.963 . . . . . . . B 132 ALA H . 30400 1 172 . 2 2 132 132 ALA N N 15 123.187 . . . . . . . B 132 ALA N . 30400 1 173 . 2 2 133 133 GLN H H 1 7.136 . . . . . . . B 131 GLN H . 30400 1 174 . 2 2 133 133 GLN N N 15 117.806 . . . . . . . B 131 GLN N . 30400 1 175 . 2 2 134 134 ASP H H 1 8.374 . . . . . . . B 134 ASP H . 30400 1 176 . 2 2 134 134 ASP N N 15 120.953 . . . . . . . B 134 ASP N . 30400 1 177 . 2 2 135 135 LEU H H 1 7.448 . . . . . . . B 135 LEU H . 30400 1 178 . 2 2 135 135 LEU HD11 H 1 0.344 . . . . . . . B 135 LEU HD11 . 30400 1 179 . 2 2 135 135 LEU HD12 H 1 0.344 . . . . . . . B 135 LEU HD12 . 30400 1 180 . 2 2 135 135 LEU HD13 H 1 0.344 . . . . . . . B 135 LEU HD13 . 30400 1 181 . 2 2 135 135 LEU HD21 H 1 0.39 . . . . . . . B 135 LEU HD21 . 30400 1 182 . 2 2 135 135 LEU HD22 H 1 0.39 . . . . . . . B 135 LEU HD22 . 30400 1 183 . 2 2 135 135 LEU HD23 H 1 0.39 . . . . . . . B 135 LEU HD23 . 30400 1 184 . 2 2 135 135 LEU CD1 C 13 23.147 . . . . . . . B 135 LEU CD1 . 30400 1 185 . 2 2 135 135 LEU CD2 C 13 20.07 . . . . . . . B 135 LEU CD2 . 30400 1 186 . 2 2 135 135 LEU N N 15 124.173 . . . . . . . B 135 LEU N . 30400 1 187 . 2 2 136 136 ALA H H 1 8.127 . . . . . . . B 136 ALA H . 30400 1 188 . 2 2 136 136 ALA N N 15 122.037 . . . . . . . B 136 ALA N . 30400 1 189 . 2 2 138 138 SER H H 1 7.837 . . . . . . . B 138 SER H . 30400 1 190 . 2 2 138 138 SER N N 15 118.166 . . . . . . . B 138 SER N . 30400 1 191 . 2 2 139 139 TYR H H 1 7.515 . . . . . . . B 139 TYR H . 30400 1 192 . 2 2 139 139 TYR N N 15 120.335 . . . . . . . B 139 TYR N . 30400 1 193 . 2 2 140 140 GLY H H 1 8.177 . . . . . . . B 140 GLY H . 30400 1 194 . 2 2 140 140 GLY N N 15 111.394 . . . . . . . B 140 GLY N . 30400 1 195 . 2 2 141 141 ILE H H 1 7.919 . . . . . . . B 141 ILE H . 30400 1 196 . 2 2 141 141 ILE HD11 H 1 0.809 . . . . . . . B 141 ILE HD11 . 30400 1 197 . 2 2 141 141 ILE HD12 H 1 0.809 . . . . . . . B 141 ILE HD12 . 30400 1 198 . 2 2 141 141 ILE HD13 H 1 0.809 . . . . . . . B 141 ILE HD13 . 30400 1 199 . 2 2 141 141 ILE CD1 C 13 12.364 . . . . . . . B 141 ILE CD1 . 30400 1 200 . 2 2 141 141 ILE N N 15 113.441 . . . . . . . B 141 ILE N . 30400 1 201 . 2 2 143 143 PHE H H 1 8.24 . . . . . . . B 143 PHE H . 30400 1 202 . 2 2 143 143 PHE N N 15 121.054 . . . . . . . B 143 PHE N . 30400 1 203 . 2 2 144 144 ILE H H 1 8.226 . . . . . . . B 144 ILE H . 30400 1 204 . 2 2 144 144 ILE HD11 H 1 0.618 . . . . . . . B 144 ILE HD11 . 30400 1 205 . 2 2 144 144 ILE HD12 H 1 0.618 . . . . . . . B 144 ILE HD12 . 30400 1 206 . 2 2 144 144 ILE HD13 H 1 0.618 . . . . . . . B 144 ILE HD13 . 30400 1 207 . 2 2 144 144 ILE CD1 C 13 11.029 . . . . . . . B 144 ILE CD1 . 30400 1 208 . 2 2 144 144 ILE N N 15 130.25 . . . . . . . B 144 ILE N . 30400 1 209 . 2 2 146 146 THR H H 1 8.782 . . . . . . . B 146 THR H . 30400 1 210 . 2 2 146 146 THR N N 15 114.47 . . . . . . . B 146 THR N . 30400 1 211 . 2 2 147 147 SER H H 1 8.505 . . . . . . . B 147 SER H . 30400 1 212 . 2 2 147 147 SER N N 15 112.422 . . . . . . . B 147 SER N . 30400 1 213 . 2 2 148 148 ALA H H 1 9.026 . . . . . . . B 148 ALA H . 30400 1 214 . 2 2 148 148 ALA N N 15 132.822 . . . . . . . B 148 ALA N . 30400 1 215 . 2 2 149 149 LYS H H 1 6.892 . . . . . . . B 149 LYS H . 30400 1 216 . 2 2 149 149 LYS N N 15 116.735 . . . . . . . B 149 LYS N . 30400 1 217 . 2 2 150 150 THR H H 1 7.55 . . . . . . . B 150 THR H . 30400 1 218 . 2 2 150 150 THR N N 15 106.792 . . . . . . . B 150 THR N . 30400 1 219 . 2 2 152 152 GLN H H 1 7.68 . . . . . . . B 152 GLN H . 30400 1 220 . 2 2 152 152 GLN N N 15 124.516 . . . . . . . B 152 GLN N . 30400 1 221 . 2 2 153 153 GLY H H 1 8.774 . . . . . . . B 153 GLY H . 30400 1 222 . 2 2 153 153 GLY N N 15 115.598 . . . . . . . B 153 GLY N . 30400 1 223 . 2 2 154 154 VAL H H 1 6.908 . . . . . . . B 154 VAL H . 30400 1 224 . 2 2 154 154 VAL N N 15 120.779 . . . . . . . B 154 VAL N . 30400 1 225 . 2 2 157 157 ALA H H 1 8.44 . . . . . . . B 157 ALA H . 30400 1 226 . 2 2 157 157 ALA N N 15 125.256 . . . . . . . B 157 ALA N . 30400 1 227 . 2 2 158 158 PHE H H 1 7.107 . . . . . . . B 158 PHE H . 30400 1 228 . 2 2 158 158 PHE N N 15 113.525 . . . . . . . B 158 PHE N . 30400 1 229 . 2 2 159 159 TYR H H 1 9.402 . . . . . . . B 159 TYR H . 30400 1 230 . 2 2 159 159 TYR N N 15 120.117 . . . . . . . B 159 TYR N . 30400 1 231 . 2 2 160 160 THR H H 1 8.469 . . . . . . . B 160 THR H . 30400 1 232 . 2 2 160 160 THR N N 15 117.018 . . . . . . . B 160 THR N . 30400 1 233 . 2 2 161 161 LEU H H 1 7.194 . . . . . . . B 161 LEU H . 30400 1 234 . 2 2 161 161 LEU HD11 H 1 0.613 . . . . . . . B 161 LEU HD11 . 30400 1 235 . 2 2 161 161 LEU HD12 H 1 0.613 . . . . . . . B 161 LEU HD12 . 30400 1 236 . 2 2 161 161 LEU HD13 H 1 0.613 . . . . . . . B 161 LEU HD13 . 30400 1 237 . 2 2 161 161 LEU CD1 C 13 24.468 . . . . . . . B 161 LEU CD1 . 30400 1 238 . 2 2 161 161 LEU N N 15 122.519 . . . . . . . B 161 LEU N . 30400 1 239 . 2 2 162 162 VAL H H 1 7.556 . . . . . . . B 162 VAL H . 30400 1 240 . 2 2 162 162 VAL HG11 H 1 -0.056 . . . . . . . B 162 VAL HG11 . 30400 1 241 . 2 2 162 162 VAL HG12 H 1 -0.056 . . . . . . . B 162 VAL HG12 . 30400 1 242 . 2 2 162 162 VAL HG13 H 1 -0.056 . . . . . . . B 162 VAL HG13 . 30400 1 243 . 2 2 162 162 VAL CG1 C 13 16.635 . . . . . . . B 162 VAL CG1 . 30400 1 244 . 2 2 162 162 VAL N N 15 120.323 . . . . . . . B 162 VAL N . 30400 1 245 . 2 2 164 164 GLU H H 1 8.251 . . . . . . . B 164 GLU H . 30400 1 246 . 2 2 164 164 GLU N N 15 119.995 . . . . . . . B 164 GLU N . 30400 1 247 . 2 2 165 165 ILE HD11 H 1 0.612 . . . . . . . B 165 ILE HD11 . 30400 1 248 . 2 2 165 165 ILE HD12 H 1 0.612 . . . . . . . B 165 ILE HD12 . 30400 1 249 . 2 2 165 165 ILE HD13 H 1 0.612 . . . . . . . B 165 ILE HD13 . 30400 1 250 . 2 2 165 165 ILE CD1 C 13 12.927 . . . . . . . B 165 ILE CD1 . 30400 1 251 . 2 2 173 173 SER H H 1 7.8 . . . . . . . B 173 SER H . 30400 1 252 . 2 2 173 173 SER N N 15 115.769 . . . . . . . B 173 SER N . 30400 1 253 . 2 2 174 174 LYS H H 1 7.951 . . . . . . . B 174 LYS H . 30400 1 254 . 2 2 174 174 LYS N N 15 122.456 . . . . . . . B 174 LYS N . 30400 1 255 . 2 2 175 175 ASP H H 1 8.164 . . . . . . . B 175 ASP H . 30400 1 256 . 2 2 175 175 ASP N N 15 120.72 . . . . . . . B 175 ASP N . 30400 1 257 . 2 2 176 176 GLY H H 1 8.096 . . . . . . . B 176 GLY H . 30400 1 258 . 2 2 176 176 GLY N N 15 109.383 . . . . . . . B 176 GLY N . 30400 1 259 . 2 2 180 180 LYS H H 1 8.011 . . . . . . . B 178 LYS H . 30400 1 260 . 2 2 180 180 LYS N N 15 121.798 . . . . . . . B 178 LYS N . 30400 1 261 . 2 2 181 181 LYS H H 1 8.101 . . . . . . . B 179 LYS H . 30400 1 262 . 2 2 181 181 LYS N N 15 123.015 . . . . . . . B 179 LYS N . 30400 1 263 . 2 2 182 182 LYS H H 1 8.152 . . . . . . . B 180 LYS H . 30400 1 264 . 2 2 182 182 LYS N N 15 123.32 . . . . . . . B 180 LYS N . 30400 1 265 . 2 2 187 187 CYS H H 1 8.01 . . . . . . . B 187 CYS H . 30400 1 266 . 2 2 187 187 CYS N N 15 125.504 . . . . . . . B 187 CYS N . 30400 1 stop_ save_