data_30305 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30305 _Entry.Title ; Solution structure of C2 domain from protein kinase C alpha in ternary complex with calcium and V5-pHM peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-12 _Entry.Accession_date 2017-06-12 _Entry.Last_release_date 2017-06-28 _Entry.Original_release_date 2017-06-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . 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 Y. Yang Y. . . . 30305 2 T. Igumenova T. I. . . 30305 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Transferase . 30305 phosphorylation . 30305 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30305 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 59 30305 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 . . 2018-09-28 2017-06-12 update BMRB 'update entry citation' 30305 1 . . 2018-04-20 2017-06-12 original author 'original release' 30305 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5W4S 'BMRB Entry Tracking System' 30305 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30305 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29642029 _Citation.Full_citation . _Citation.Title ; Structural basis of protein kinase C alpha regulation by the C-terminal tail ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 114 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _Citation.Journal_CSD 0353 _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 1590 _Citation.Page_last 1603 _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 Yuan Yang Y. . . . 30305 1 2 Chang Shu C. . . . 30305 1 3 Pingwei Li P. . . . 30305 1 4 Tatyana Igumenova T. I. . . 30305 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30305 _Assembly.ID 1 _Assembly.Name 'Protein kinase C alpha type (E.C.2.7.11.13), V5-pHM peptide' _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 'not present' _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 $entity_1 A A no . . . . . . 30305 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30305 1 3 'entity_3, 1' 3 $entity_CA C A no . . . . . . 30305 1 4 'entity_3, 2' 3 $entity_CA D A no . . . . . . 30305 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30305 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein kinase C alpha type' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HTEKRGRIYLKAEVTDEKLH VTVRDAKNLIPMDPNGLSDP YVKLKLIPDPKNESKQKTKT IRSTLNPQWNESFTFKLKPS DKDRRLSVEIWDWDRTTRND FMGSLSFGVSELMKMPASGW YKLLNQEEGEYYNVPIPEG ; _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 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'C2 domain residues 155-293' _Entity.Mutation . _Entity.EC_number 2.7.11.13 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16240.451 _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 PKC-alpha na 30305 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 . HIS . 30305 1 2 . THR . 30305 1 3 . GLU . 30305 1 4 . LYS . 30305 1 5 . ARG . 30305 1 6 . GLY . 30305 1 7 . ARG . 30305 1 8 . ILE . 30305 1 9 . TYR . 30305 1 10 . LEU . 30305 1 11 . LYS . 30305 1 12 . ALA . 30305 1 13 . GLU . 30305 1 14 . VAL . 30305 1 15 . THR . 30305 1 16 . ASP . 30305 1 17 . GLU . 30305 1 18 . LYS . 30305 1 19 . LEU . 30305 1 20 . HIS . 30305 1 21 . VAL . 30305 1 22 . THR . 30305 1 23 . VAL . 30305 1 24 . ARG . 30305 1 25 . ASP . 30305 1 26 . ALA . 30305 1 27 . LYS . 30305 1 28 . ASN . 30305 1 29 . LEU . 30305 1 30 . ILE . 30305 1 31 . PRO . 30305 1 32 . MET . 30305 1 33 . ASP . 30305 1 34 . PRO . 30305 1 35 . ASN . 30305 1 36 . GLY . 30305 1 37 . LEU . 30305 1 38 . SER . 30305 1 39 . ASP . 30305 1 40 . PRO . 30305 1 41 . TYR . 30305 1 42 . VAL . 30305 1 43 . LYS . 30305 1 44 . LEU . 30305 1 45 . LYS . 30305 1 46 . LEU . 30305 1 47 . ILE . 30305 1 48 . PRO . 30305 1 49 . ASP . 30305 1 50 . PRO . 30305 1 51 . LYS . 30305 1 52 . ASN . 30305 1 53 . GLU . 30305 1 54 . SER . 30305 1 55 . LYS . 30305 1 56 . GLN . 30305 1 57 . LYS . 30305 1 58 . THR . 30305 1 59 . LYS . 30305 1 60 . THR . 30305 1 61 . ILE . 30305 1 62 . ARG . 30305 1 63 . SER . 30305 1 64 . THR . 30305 1 65 . LEU . 30305 1 66 . ASN . 30305 1 67 . PRO . 30305 1 68 . GLN . 30305 1 69 . TRP . 30305 1 70 . ASN . 30305 1 71 . GLU . 30305 1 72 . SER . 30305 1 73 . PHE . 30305 1 74 . THR . 30305 1 75 . PHE . 30305 1 76 . LYS . 30305 1 77 . LEU . 30305 1 78 . LYS . 30305 1 79 . PRO . 30305 1 80 . SER . 30305 1 81 . ASP . 30305 1 82 . LYS . 30305 1 83 . ASP . 30305 1 84 . ARG . 30305 1 85 . ARG . 30305 1 86 . LEU . 30305 1 87 . SER . 30305 1 88 . VAL . 30305 1 89 . GLU . 30305 1 90 . ILE . 30305 1 91 . TRP . 30305 1 92 . ASP . 30305 1 93 . TRP . 30305 1 94 . ASP . 30305 1 95 . ARG . 30305 1 96 . THR . 30305 1 97 . THR . 30305 1 98 . ARG . 30305 1 99 . ASN . 30305 1 100 . ASP . 30305 1 101 . PHE . 30305 1 102 . MET . 30305 1 103 . GLY . 30305 1 104 . SER . 30305 1 105 . LEU . 30305 1 106 . SER . 30305 1 107 . PHE . 30305 1 108 . GLY . 30305 1 109 . VAL . 30305 1 110 . SER . 30305 1 111 . GLU . 30305 1 112 . LEU . 30305 1 113 . MET . 30305 1 114 . LYS . 30305 1 115 . MET . 30305 1 116 . PRO . 30305 1 117 . ALA . 30305 1 118 . SER . 30305 1 119 . GLY . 30305 1 120 . TRP . 30305 1 121 . TYR . 30305 1 122 . LYS . 30305 1 123 . LEU . 30305 1 124 . LEU . 30305 1 125 . ASN . 30305 1 126 . GLN . 30305 1 127 . GLU . 30305 1 128 . GLU . 30305 1 129 . GLY . 30305 1 130 . GLU . 30305 1 131 . TYR . 30305 1 132 . TYR . 30305 1 133 . ASN . 30305 1 134 . VAL . 30305 1 135 . PRO . 30305 1 136 . ILE . 30305 1 137 . PRO . 30305 1 138 . GLU . 30305 1 139 . GLY . 30305 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 . HIS 1 1 30305 1 . THR 2 2 30305 1 . GLU 3 3 30305 1 . LYS 4 4 30305 1 . ARG 5 5 30305 1 . GLY 6 6 30305 1 . ARG 7 7 30305 1 . ILE 8 8 30305 1 . TYR 9 9 30305 1 . LEU 10 10 30305 1 . LYS 11 11 30305 1 . ALA 12 12 30305 1 . GLU 13 13 30305 1 . VAL 14 14 30305 1 . THR 15 15 30305 1 . ASP 16 16 30305 1 . GLU 17 17 30305 1 . LYS 18 18 30305 1 . LEU 19 19 30305 1 . HIS 20 20 30305 1 . VAL 21 21 30305 1 . THR 22 22 30305 1 . VAL 23 23 30305 1 . ARG 24 24 30305 1 . ASP 25 25 30305 1 . ALA 26 26 30305 1 . LYS 27 27 30305 1 . ASN 28 28 30305 1 . LEU 29 29 30305 1 . ILE 30 30 30305 1 . PRO 31 31 30305 1 . MET 32 32 30305 1 . ASP 33 33 30305 1 . PRO 34 34 30305 1 . ASN 35 35 30305 1 . GLY 36 36 30305 1 . LEU 37 37 30305 1 . SER 38 38 30305 1 . ASP 39 39 30305 1 . PRO 40 40 30305 1 . TYR 41 41 30305 1 . VAL 42 42 30305 1 . LYS 43 43 30305 1 . LEU 44 44 30305 1 . LYS 45 45 30305 1 . LEU 46 46 30305 1 . ILE 47 47 30305 1 . PRO 48 48 30305 1 . ASP 49 49 30305 1 . PRO 50 50 30305 1 . LYS 51 51 30305 1 . ASN 52 52 30305 1 . GLU 53 53 30305 1 . SER 54 54 30305 1 . LYS 55 55 30305 1 . GLN 56 56 30305 1 . LYS 57 57 30305 1 . THR 58 58 30305 1 . LYS 59 59 30305 1 . THR 60 60 30305 1 . ILE 61 61 30305 1 . ARG 62 62 30305 1 . SER 63 63 30305 1 . THR 64 64 30305 1 . LEU 65 65 30305 1 . ASN 66 66 30305 1 . PRO 67 67 30305 1 . GLN 68 68 30305 1 . TRP 69 69 30305 1 . ASN 70 70 30305 1 . GLU 71 71 30305 1 . SER 72 72 30305 1 . PHE 73 73 30305 1 . THR 74 74 30305 1 . PHE 75 75 30305 1 . LYS 76 76 30305 1 . LEU 77 77 30305 1 . LYS 78 78 30305 1 . PRO 79 79 30305 1 . SER 80 80 30305 1 . ASP 81 81 30305 1 . LYS 82 82 30305 1 . ASP 83 83 30305 1 . ARG 84 84 30305 1 . ARG 85 85 30305 1 . LEU 86 86 30305 1 . SER 87 87 30305 1 . VAL 88 88 30305 1 . GLU 89 89 30305 1 . ILE 90 90 30305 1 . TRP 91 91 30305 1 . ASP 92 92 30305 1 . TRP 93 93 30305 1 . ASP 94 94 30305 1 . ARG 95 95 30305 1 . THR 96 96 30305 1 . THR 97 97 30305 1 . ARG 98 98 30305 1 . ASN 99 99 30305 1 . ASP 100 100 30305 1 . PHE 101 101 30305 1 . MET 102 102 30305 1 . GLY 103 103 30305 1 . SER 104 104 30305 1 . LEU 105 105 30305 1 . SER 106 106 30305 1 . PHE 107 107 30305 1 . GLY 108 108 30305 1 . VAL 109 109 30305 1 . SER 110 110 30305 1 . GLU 111 111 30305 1 . LEU 112 112 30305 1 . MET 113 113 30305 1 . LYS 114 114 30305 1 . MET 115 115 30305 1 . PRO 116 116 30305 1 . ALA 117 117 30305 1 . SER 118 118 30305 1 . GLY 119 119 30305 1 . TRP 120 120 30305 1 . TYR 121 121 30305 1 . LYS 122 122 30305 1 . LEU 123 123 30305 1 . LEU 124 124 30305 1 . ASN 125 125 30305 1 . GLN 126 126 30305 1 . GLU 127 127 30305 1 . GLU 128 128 30305 1 . GLY 129 129 30305 1 . GLU 130 130 30305 1 . TYR 131 131 30305 1 . TYR 132 132 30305 1 . ASN 133 133 30305 1 . VAL 134 134 30305 1 . PRO 135 135 30305 1 . ILE 136 136 30305 1 . PRO 137 137 30305 1 . GLU 138 138 30305 1 . GLY 139 139 30305 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30305 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'V5-pHM peptide' _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 ; XDQSDFEGFXYX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1298.187 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 648 ACE . 30305 2 2 649 ASP . 30305 2 3 650 GLN . 30305 2 4 651 SER . 30305 2 5 652 ASP . 30305 2 6 653 PHE . 30305 2 7 654 GLU . 30305 2 8 655 GLY . 30305 2 9 656 PHE . 30305 2 10 657 SEP . 30305 2 11 658 TYR . 30305 2 12 659 NH2 . 30305 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 . ACE 1 1 30305 2 . ASP 2 2 30305 2 . GLN 3 3 30305 2 . SER 4 4 30305 2 . ASP 5 5 30305 2 . PHE 6 6 30305 2 . GLU 7 7 30305 2 . GLY 8 8 30305 2 . PHE 9 9 30305 2 . SEP 10 10 30305 2 . TYR 11 11 30305 2 . NH2 12 12 30305 2 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 30305 _Entity.ID 3 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 40.078 _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 'CALCIUM ION' BMRB 30305 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 30305 3 CA 'Three letter code' 30305 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 CA $chem_comp_CA 30305 3 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 30305 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . 'Prkca, Pkca' . 30305 1 2 2 $entity_2 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 30305 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 30305 _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 . . . . . . . . . . 30305 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30305 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 30305 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _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 CC=O SMILES CACTVS 3.341 30305 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30305 ACE CC=O SMILES_CANONICAL CACTVS 3.341 30305 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30305 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30305 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30305 ACE O=CC SMILES ACDLabs 10.04 30305 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 30305 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30305 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 30305 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30305 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30305 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30305 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30305 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30305 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30305 ACE 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 C O no N 1 . 30305 ACE 2 . SING C CH3 no N 2 . 30305 ACE 3 . SING C H no N 3 . 30305 ACE 4 . SING CH3 H1 no N 4 . 30305 ACE 5 . SING CH3 H2 no N 5 . 30305 ACE 6 . SING CH3 H3 no N 6 . 30305 ACE stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 30305 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _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/Ca/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 Ca _Chem_comp.Formula_weight 40.078 _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 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 30305 CA InChI=1S/Ca/q+2 InChI InChI 1.03 30305 CA [Ca++] SMILES CACTVS 3.341 30305 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 30305 CA [Ca+2] SMILES ACDLabs 10.04 30305 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 30305 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30305 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 30305 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30305 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30305 CA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30305 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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=1/H3N/h1H3 InChI InChI 1.02b 30305 NH2 N SMILES ACDLabs 10.04 30305 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30305 NH2 [NH2] SMILES CACTVS 3.341 30305 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30305 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30305 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30305 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30305 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30305 NH2 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 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30305 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30305 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30305 NH2 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 N HN1 no N 1 . 30305 NH2 2 . SING N HN2 no N 2 . 30305 NH2 stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 30305 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 30305 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 30305 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30305 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 30305 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30305 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 30305 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 30305 SEP 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-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30305 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 30305 SEP 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 N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 30305 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 30305 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 30305 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 30305 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 30305 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 30305 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 30305 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 30305 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 30305 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 30305 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 30305 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 30305 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 30305 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 30305 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 30305 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 30305 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 30305 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 30305 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 30305 SEP 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 N CA no N 1 . 30305 SEP 2 . SING N H no N 2 . 30305 SEP 3 . SING N H2 no N 3 . 30305 SEP 4 . SING CA CB no N 4 . 30305 SEP 5 . SING CA C no N 5 . 30305 SEP 6 . SING CA HA no N 6 . 30305 SEP 7 . SING CB OG no N 7 . 30305 SEP 8 . SING CB HB2 no N 8 . 30305 SEP 9 . SING CB HB3 no N 9 . 30305 SEP 10 . SING OG P no N 10 . 30305 SEP 11 . DOUB C O no N 11 . 30305 SEP 12 . SING C OXT no N 12 . 30305 SEP 13 . SING OXT HXT no N 13 . 30305 SEP 14 . DOUB P O1P no N 14 . 30305 SEP 15 . SING P O2P no N 15 . 30305 SEP 16 . SING P O3P no N 16 . 30305 SEP 17 . SING O2P HOP2 no N 17 . 30305 SEP 18 . SING O3P HOP3 no N 18 . 30305 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30305 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.225 mM CALCIUM ION, 0.89 mM [U-13C; U-15N] C2 domain of protein kinase C alpha, 6.7 mM MES, 67 mM potassium chloride, 0.2 mg/mL sodium azide, 2 mM V5-pHM peptide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'C2 domain of protein kinase C alpha' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.89 . . mM . . . . 30305 1 2 'CALCIUM ION' 'natural abundance' . . 3 $entity_CA . . 2.225 . . mM . . . . 30305 1 3 MES 'natural abundance' . . . . . . 6.7 . . mM . . . . 30305 1 4 'V5-pHM peptide' 'natural abundance' . . 2 $entity_2 . . 2 . . mM . . . . 30305 1 5 'potassium chloride' 'natural abundance' . . . . . . 67 . . mM . . . . 30305 1 6 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mg/mL . . . . 30305 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30305 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 3.75 mM CALCIUM ION, 1.47 mM [U-13C; U-15N] C2 domain of protein kinase C alpha, 6.7 mM MES, 67 mM potassium chloride, 0.2 mg/mL sodium azide, 0.6 mM V5-pHM peptide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'C2 domain of protein kinase C alpha' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.47 . . mM . . . . 30305 2 2 'CALCIUM ION' 'natural abundance' . . 3 $entity_CA . . 3.75 . . mM . . . . 30305 2 3 MES 'natural abundance' . . . . . . 6.7 . . mM . . . . 30305 2 4 'V5-pHM peptide' 'natural abundance' . . 2 $entity_2 . . 0.6 . . mM . . . . 30305 2 5 'potassium chloride' 'natural abundance' . . . . . . 67 . . mM . . . . 30305 2 6 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mg/mL . . . . 30305 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30305 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.225 mM CALCIUM ION, 0.89 mM [U-13C; U-15N] C2 domain of protein kinase C alpha, 6.7 mM MES, 67 mM potassium chloride, 0.2 mg/mL sodium azide, 2 mM V5-pHM peptide, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'C2 domain of protein kinase C alpha' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.89 . . mM . . . . 30305 3 2 'CALCIUM ION' 'natural abundance' . . 3 $entity_CA . . 2.225 . . mM . . . . 30305 3 3 MES 'natural abundance' . . . . . . 6.7 . . mM . . . . 30305 3 4 'V5-pHM peptide' 'natural abundance' . . 2 $entity_2 . . 2 . . mM . . . . 30305 3 5 'potassium chloride' 'natural abundance' . . . . . . 67 . . mM . . . . 30305 3 6 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mg/mL . . . . 30305 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 30305 _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' 0.076 . M 30305 1 pH 6.0 . pH 30305 1 pressure 1 . atm 30305 1 temperature 296.15 . K 30305 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30305 _Sample_condition_list.ID 2 _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' 0.077 . M 30305 2 pH 6.0 . pH 30305 2 pressure 1 . atm 30305 2 temperature 296.15 . K 30305 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30305 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30305 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30305 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30305 _Software.ID 2 _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, Adams, Clore, Gros, Nilges and Read' . . 30305 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30305 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30305 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 30305 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30305 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30305 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30305 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30305 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30305 _Software.ID 5 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30305 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30305 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30305 _Software.ID 6 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30305 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30305 6 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 30305 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30305 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30305 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'RT probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30305 _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 AvanceIII . 800 Cryoprobe . . 30305 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 Cryoprobe . . 30305 1 3 NMR_spectrometer_3 Bruker AvanceIII . 500 'RT probe' . . 30305 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 30305 _Experiment_list.ID 1 _Experiment_list.Details . 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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 7 '3D HCCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 10 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 11 '3D aromatic HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 14 '2D [F2-15N,13C filtered] NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 15 '2D [F2-15N,13C filtered] NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 16 '2D [F1,F2-15N,13C filtered] NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 17 '2D [F1,F2-15N,13C filtered] NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 18 '2D [F1,F2-15N,13C filtered] TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 19 '2D [F1,F2-15N,13C filtered] TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30305 1 20 '3D [F1-15N,13C filtered] 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 1 21 '3D [F1-15N,13C filtered] 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30305 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 30305 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 30305 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 30305 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 30305 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 30305 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-15N HSQC' . . . 30305 1 2 '2D 1H-15N HSQC' . . . 30305 1 3 '2D 1H-15N HSQC' . . . 30305 1 4 '2D 1H-13C HSQC aliphatic' . . . 30305 1 5 '2D 1H-13C HSQC aliphatic' . . . 30305 1 6 '2D 1H-13C HSQC aromatic' . . . 30305 1 7 '3D HCCH-COSY' . . . 30305 1 8 '3D HCCH-TOCSY' . . . 30305 1 9 '3D H(CCO)NH' . . . 30305 1 10 '3D C(CO)NH' . . . 30305 1 11 '3D aromatic HCCH-TOCSY' . . . 30305 1 12 '3D 1H-13C NOESY aliphatic' . . . 30305 1 13 '3D 1H-15N NOESY' . . . 30305 1 14 '2D [F2-15N,13C filtered] NOESY' . . . 30305 1 15 '2D [F2-15N,13C filtered] NOESY' . . . 30305 1 16 '2D [F1,F2-15N,13C filtered] NOESY' . . . 30305 1 17 '2D [F1,F2-15N,13C filtered] NOESY' . . . 30305 1 18 '2D [F1,F2-15N,13C filtered] TOCSY' . . . 30305 1 19 '2D [F1,F2-15N,13C filtered] TOCSY' . . . 30305 1 20 '3D [F1-15N,13C filtered] 1H-15N NOESY' . . . 30305 1 21 '3D [F1-15N,13C filtered] 1H-13C NOESY' . . . 30305 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 1 1 ACE H1 H 1 2.011 0.000 . . . . . . B 648 ACE H1 . 30305 1 2 . 2 2 2 2 ASP H H 1 8.263 0.003 . . . . . . B 649 ASP H . 30305 1 3 . 2 2 2 2 ASP HA H 1 4.548 0.006 . . . . . . B 649 ASP HA . 30305 1 4 . 2 2 2 2 ASP HB2 H 1 2.652 0.004 . . . . . . B 649 ASP HB2 . 30305 1 5 . 2 2 2 2 ASP HB3 H 1 2.582 0.008 . . . . . . B 649 ASP HB3 . 30305 1 6 . 2 2 3 3 GLN H H 1 8.471 0.001 . . . . . . B 650 GLN H . 30305 1 7 . 2 2 3 3 GLN HA H 1 4.333 0.003 . . . . . . B 650 GLN HA . 30305 1 8 . 2 2 3 3 GLN HB2 H 1 2.13 0.001 . . . . . . B 650 GLN HB2 . 30305 1 9 . 2 2 3 3 GLN HB3 H 1 1.967 0.004 . . . . . . B 650 GLN HB3 . 30305 1 10 . 2 2 3 3 GLN HG2 H 1 2.331 0.003 . . . . . . B 650 GLN HG2 . 30305 1 11 . 2 2 3 3 GLN HG3 H 1 2.331 0.003 . . . . . . B 650 GLN HG3 . 30305 1 12 . 2 2 3 3 GLN HE21 H 1 7.518 0.002 . . . . . . B 650 GLN HE21 . 30305 1 13 . 2 2 3 3 GLN HE22 H 1 6.789 0.001 . . . . . . B 650 GLN HE22 . 30305 1 14 . 2 2 4 4 SER H H 1 8.395 0.001 . . . . . . B 651 SER H . 30305 1 15 . 2 2 4 4 SER HA H 1 4.35 0.003 . . . . . . B 651 SER HA . 30305 1 16 . 2 2 4 4 SER HB2 H 1 3.806 0.005 . . . . . . B 651 SER HB2 . 30305 1 17 . 2 2 4 4 SER HB3 H 1 3.772 0.002 . . . . . . B 651 SER HB3 . 30305 1 18 . 2 2 5 5 ASP H H 1 8.276 0.003 . . . . . . B 652 ASP H . 30305 1 19 . 2 2 5 5 ASP HA H 1 4.552 0.003 . . . . . . B 652 ASP HA . 30305 1 20 . 2 2 5 5 ASP HB2 H 1 2.557 0.011 . . . . . . B 652 ASP HB2 . 30305 1 21 . 2 2 5 5 ASP HB3 H 1 2.501 0.004 . . . . . . B 652 ASP HB3 . 30305 1 22 . 2 2 6 6 PHE H H 1 8.063 0.003 . . . . . . B 653 PHE H . 30305 1 23 . 2 2 6 6 PHE HA H 1 4.553 0.006 . . . . . . B 653 PHE HA . 30305 1 24 . 2 2 6 6 PHE HB2 H 1 3.093 0.005 . . . . . . B 653 PHE HB2 . 30305 1 25 . 2 2 6 6 PHE HB3 H 1 2.997 0.009 . . . . . . B 653 PHE HB3 . 30305 1 26 . 2 2 6 6 PHE HD1 H 1 7.16 0.011 . . . . . . B 653 PHE HD1 . 30305 1 27 . 2 2 6 6 PHE HD2 H 1 7.16 0.011 . . . . . . B 653 PHE HD2 . 30305 1 28 . 2 2 6 6 PHE HE1 H 1 7.252 0.013 . . . . . . B 653 PHE HE1 . 30305 1 29 . 2 2 6 6 PHE HE2 H 1 6.779 0.001 . . . . . . B 653 PHE HE2 . 30305 1 30 . 2 2 7 7 GLU H H 1 8.232 0.002 . . . . . . B 654 GLU H . 30305 1 31 . 2 2 7 7 GLU HA H 1 4.178 0.002 . . . . . . B 654 GLU HA . 30305 1 32 . 2 2 7 7 GLU HB2 H 1 1.939 0.004 . . . . . . B 654 GLU HB2 . 30305 1 33 . 2 2 7 7 GLU HB3 H 1 1.842 0.004 . . . . . . B 654 GLU HB3 . 30305 1 34 . 2 2 7 7 GLU HG2 H 1 2.131 0.002 . . . . . . B 654 GLU HG2 . 30305 1 35 . 2 2 7 7 GLU HG3 H 1 2.131 0.002 . . . . . . B 654 GLU HG3 . 30305 1 36 . 2 2 8 8 GLY H H 1 7.882 0.008 . . . . . . B 655 GLY H . 30305 1 37 . 2 2 8 8 GLY HA2 H 1 3.83 0.001 . . . . . . B 655 GLY HA2 . 30305 1 38 . 2 2 8 8 GLY HA3 H 1 3.732 0.002 . . . . . . B 655 GLY HA3 . 30305 1 39 . 2 2 9 9 PHE H H 1 7.974 0.004 . . . . . . B 656 PHE H . 30305 1 40 . 2 2 9 9 PHE HA H 1 4.561 0.006 . . . . . . B 656 PHE HA . 30305 1 41 . 2 2 9 9 PHE HB2 H 1 2.982 0.003 . . . . . . B 656 PHE HB2 . 30305 1 42 . 2 2 9 9 PHE HB3 H 1 2.871 0.004 . . . . . . B 656 PHE HB3 . 30305 1 43 . 2 2 9 9 PHE HD1 H 1 7.137 0.003 . . . . . . B 656 PHE HD1 . 30305 1 44 . 2 2 9 9 PHE HD2 H 1 7.137 0.003 . . . . . . B 656 PHE HD2 . 30305 1 45 . 2 2 9 9 PHE HE1 H 1 7.229 0.004 . . . . . . B 656 PHE HE1 . 30305 1 46 . 2 2 9 9 PHE HE2 H 1 6.82 0.006 . . . . . . B 656 PHE HE2 . 30305 1 47 . 2 2 10 10 SEP H H 1 8.574 0.005 . . . . . . B 657 SEP H . 30305 1 48 . 2 2 10 10 SEP HA H 1 4.492 0.002 . . . . . . B 657 SEP HA . 30305 1 49 . 2 2 10 10 SEP HB3 H 1 3.919 0.002 . . . . . . B 657 SEP HB3 . 30305 1 50 . 2 2 11 11 TYR H H 1 8.24 0.003 . . . . . . B 658 TYR H . 30305 1 51 . 2 2 11 11 TYR HA H 1 4.426 0.002 . . . . . . B 658 TYR HA . 30305 1 52 . 2 2 11 11 TYR HB2 H 1 2.985 0.002 . . . . . . B 658 TYR HB2 . 30305 1 53 . 2 2 11 11 TYR HB3 H 1 2.878 0.005 . . . . . . B 658 TYR HB3 . 30305 1 54 . 2 2 11 11 TYR HD1 H 1 7.09 0.003 . . . . . . B 658 TYR HD1 . 30305 1 55 . 2 2 11 11 TYR HD2 H 1 7.09 0.003 . . . . . . B 658 TYR HD2 . 30305 1 56 . 2 2 11 11 TYR HE1 H 1 7.237 0.002 . . . . . . B 658 TYR HE1 . 30305 1 57 . 2 2 11 11 TYR HE2 H 1 6.777 0.006 . . . . . . B 658 TYR HE2 . 30305 1 58 . 2 2 12 12 NH2 HN1 H 1 7.383 0.003 . . . . . . B 659 NH2 HN1 . 30305 1 59 . 2 2 12 12 NH2 HN2 H 1 6.921 0.003 . . . . . . B 659 NH2 HN2 . 30305 1 stop_ save_