data_6246 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6246 _Entry.Title ; Structural transitions as determinants of the action of the calcium-dependent antibiotic daptomycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-23 _Entry.Accession_date 2004-06-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 D. Jung . . . 6246 2 A. Rozek . . . 6246 3 M. Okon . . . 6246 4 R. Hancock . E.W. . 6246 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6246 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 65 6246 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 6246 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1T5M 'BMRB Entry Tracking System' 6246 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6246 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15271353 _Citation.Full_citation . _Citation.Title ; Structural transitions as determinants of the action of the calcium-dependent antibiotic daptomycin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 949 _Citation.Page_last 957 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 D. Jung . . . 6246 1 2 A. Rozek . . . 6246 1 3 M. Okon . . . 6246 1 4 R. Hancock . E.W. . 6246 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antibiotic 6246 1 calcium-dependent 6246 1 cubicin 6246 1 'cyclic lipopeptide' 6246 1 daptomycin 6246 1 drug 6246 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_daptomycin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_daptomycin _Assembly.Entry_ID 6246 _Assembly.ID 1 _Assembly.Name daptomycin _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_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6246 1 stop_ 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 daptomycin 1 $daptomycin . . . native . . . . . 6246 1 2 'DECANOIC ACID' 2 $DKA . . . native . . . . . 6246 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 TRP 1 1 N . 2 . 2 DKA 1 1 C1 . . . . . . . . . . 6246 1 2 covalent single . 1 . 1 THR 4 4 OG1 . 1 . 1 KYN 13 13 C . . . . . . . . . . 6246 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1T5M . . . . . . 6246 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID daptomycin abbreviation 6246 1 daptomycin system 6246 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_daptomycin _Entity.Sf_category entity _Entity.Sf_framecode daptomycin _Entity.Entry_ID 6246 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name daptomycin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code WNXTGXDXDGXXX _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 CUBICIN variant 6246 1 daptomycin common 6246 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 . TRP . 6246 1 2 . ASN . 6246 1 3 . DAS . 6246 1 4 . THR . 6246 1 5 . GLY . 6246 1 6 . ORN . 6246 1 7 . ASP . 6246 1 8 . DAL . 6246 1 9 . ASP . 6246 1 10 . GLY . 6246 1 11 . DSN . 6246 1 12 . MEG . 6246 1 13 . KYN . 6246 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 . TRP 1 1 6246 1 . ASN 2 2 6246 1 . DAS 3 3 6246 1 . THR 4 4 6246 1 . GLY 5 5 6246 1 . ORN 6 6 6246 1 . ASP 7 7 6246 1 . DAL 8 8 6246 1 . ASP 9 9 6246 1 . GLY 10 10 6246 1 . DSN 11 11 6246 1 . MEG 12 12 6246 1 . KYN 13 13 6246 1 stop_ save_ save_DKA _Entity.Sf_category entity _Entity.Sf_framecode DKA _Entity.Entry_ID 6246 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DKA _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID DKA _Entity.Nonpolymer_comp_label $chem_comp_DKA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . DKA . 6246 2 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 6246 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $daptomycin . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 6246 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 6246 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $daptomycin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6246 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAS _Chem_comp.Entry_ID 6246 _Chem_comp.ID DAS _Chem_comp.Provenance . _Chem_comp.Name 'D-ASPARTIC ACID' _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DSP _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code DAS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C4 H7 N O4' _Chem_comp.Formula_weight 133.103 _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 1AN1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:23:55 2011 ; _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 C(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6246 DAS C([C@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6246 DAS CKLJMWTZIZZHCS-UWTATZPHSA-N InChIKey InChI 1.03 6246 DAS InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 6246 DAS N[C@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6246 DAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.341 6246 DAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 10.04 6246 DAS 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 '(2R)-2-aminobutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6246 DAS 'D-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6246 DAS 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 0 . . . . no no . . . . 17.583 . 59.747 . 30.265 . 1.659 -0.052 -0.266 1 . 6246 DAS CA . CA . . C . . R 0 . . . . no no . . . . 18.873 . 59.859 . 30.954 . 0.266 0.365 -0.472 2 . 6246 DAS C . C . . C . . N 0 . . . . no no . . . . 19.982 . 60.297 . 29.948 . -0.163 0.007 -1.872 3 . 6246 DAS O . O . . O . . N 0 . . . . no no . . . . 19.687 . 60.632 . 28.810 . 0.320 -0.951 -2.425 4 . 6246 DAS CB . CB . . C . . N 0 . . . . no no . . . . 18.788 . 60.798 . 32.128 . -0.634 -0.350 0.535 5 . 6246 DAS CG . CG . . C . . N 0 . . . . no no . . . . 18.684 . 62.225 . 31.716 . -0.205 0.007 1.935 6 . 6246 DAS OD1 . OD1 . . O . . N 0 . . . . no no . . . . 17.604 . 62.665 . 31.218 . 0.725 0.757 2.108 7 . 6246 DAS OD2 . OD2 . . O . . N 0 . . . . no no . . . . 19.688 . 62.908 . 31.932 . -0.857 -0.507 2.989 8 . 6246 DAS OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.246 . 60.177 . 30.330 . -1.082 0.754 -2.503 9 . 6246 DAS H . H . . H . . N 0 . . . . no no . . . . 16.857 . 59.460 . 30.922 . 2.199 0.359 -1.012 10 . 6246 DAS H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.633 . 59.124 . 29.458 . 1.687 -1.051 -0.405 11 . 6246 DAS HA . HA . . H . . N 0 . . . . no no . . . . 19.145 . 58.856 . 31.359 . 0.185 1.442 -0.331 12 . 6246 DAS HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.949 . 60.515 . 32.806 . -1.668 -0.040 0.382 13 . 6246 DAS HB3 . HB3 . . H . . N 0 . . . . no no . . . . 19.644 . 60.644 . 32.825 . -0.553 -1.428 0.395 14 . 6246 DAS HD2 . HD2 . . H . . N 0 . . . . no no . . . . 19.621 . 63.818 . 31.669 . -0.582 -0.277 3.887 15 . 6246 DAS HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.921 . 60.443 . 29.717 . -1.358 0.524 -3.401 16 . 6246 DAS 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 . 6246 DAS 2 . SING N H no N 2 . 6246 DAS 3 . SING N H2 no N 3 . 6246 DAS 4 . SING CA C no N 4 . 6246 DAS 5 . SING CA CB no N 5 . 6246 DAS 6 . SING CA HA no N 6 . 6246 DAS 7 . DOUB C O no N 7 . 6246 DAS 8 . SING C OXT no N 8 . 6246 DAS 9 . SING CB CG no N 9 . 6246 DAS 10 . SING CB HB2 no N 10 . 6246 DAS 11 . SING CB HB3 no N 11 . 6246 DAS 12 . DOUB CG OD1 no N 12 . 6246 DAS 13 . SING CG OD2 no N 13 . 6246 DAS 14 . SING OD2 HD2 no N 14 . 6246 DAS 15 . SING OXT HXT no N 15 . 6246 DAS stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 6246 _Chem_comp.ID ORN _Chem_comp.Provenance . _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ALA _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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:25:07 2011 ; _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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 6246 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.0 6246 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6246 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 6246 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6246 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 6246 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 6246 ORN 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)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6246 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 6246 ORN 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 0 . . . . no no . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 6246 ORN CA . CA . . C . . S 0 . . . . no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 6246 ORN CB . CB . . C . . N 0 . . . . no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 6246 ORN CG . CG . . C . . N 0 . . . . no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 6246 ORN CD . CD . . C . . N 0 . . . . no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 6246 ORN NE . NE . . N . . N 0 . . . . no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 6246 ORN C . C . . C . . N 0 . . . . no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 6246 ORN O . O . . O . . N 0 . . . . no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 6246 ORN OXT . OXT . . O . . N 0 . . . . no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 6246 ORN H . H . . H . . N 0 . . . . no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 6246 ORN H2 . H2 . . H . . N 0 . . . . no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 6246 ORN HA . HA . . H . . N 0 . . . . no no . . . . 59.311 . 198.332 . 48.649 . 0.687 0.108 1.557 12 . 6246 ORN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 57.361 . 196.971 . 49.235 . -0.300 -0.053 -1.326 13 . 6246 ORN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 58.896 . 196.139 . 49.719 . -0.269 -1.424 -0.191 14 . 6246 ORN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 58.519 . 196.859 . 52.052 . -1.745 -0.174 1.360 15 . 6246 ORN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 56.964 . 197.620 . 51.552 . -1.776 1.197 0.225 16 . 6246 ORN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 56.325 . 195.317 . 50.630 . -2.783 -0.262 -1.509 17 . 6246 ORN HD3 . HD3 . . H . . N 0 . . . . no no . . . . 57.734 . 194.684 . 51.563 . -2.751 -1.633 -0.374 18 . 6246 ORN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 6246 ORN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 6246 ORN HXT . HXT . . H . . N 0 . . . . no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 6246 ORN 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 . 6246 ORN 2 . SING N H no N 2 . 6246 ORN 3 . SING N H2 no N 3 . 6246 ORN 4 . SING CA CB no N 4 . 6246 ORN 5 . SING CA C no N 5 . 6246 ORN 6 . SING CA HA no N 6 . 6246 ORN 7 . SING CB CG no N 7 . 6246 ORN 8 . SING CB HB2 no N 8 . 6246 ORN 9 . SING CB HB3 no N 9 . 6246 ORN 10 . SING CG CD no N 10 . 6246 ORN 11 . SING CG HG2 no N 11 . 6246 ORN 12 . SING CG HG3 no N 12 . 6246 ORN 13 . SING CD NE no N 13 . 6246 ORN 14 . SING CD HD2 no N 14 . 6246 ORN 15 . SING CD HD3 no N 15 . 6246 ORN 16 . SING NE HE1 no N 16 . 6246 ORN 17 . SING NE HE2 no N 17 . 6246 ORN 18 . DOUB C O no N 18 . 6246 ORN 19 . SING C OXT no N 19 . 6246 ORN 20 . SING OXT HXT no N 20 . 6246 ORN stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6246 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:26:43 2011 ; _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(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6246 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6246 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6246 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6246 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6246 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6246 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6246 DAL 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6246 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6246 DAL 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 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6246 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6246 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6246 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6246 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6246 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6246 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6246 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6246 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6246 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6246 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6246 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6246 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6246 DAL 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 . 6246 DAL 2 . SING N H no N 2 . 6246 DAL 3 . SING N H2 no N 3 . 6246 DAL 4 . SING CA CB no N 4 . 6246 DAL 5 . SING CA C no N 5 . 6246 DAL 6 . SING CA HA no N 6 . 6246 DAL 7 . SING CB HB1 no N 7 . 6246 DAL 8 . SING CB HB2 no N 8 . 6246 DAL 9 . SING CB HB3 no N 9 . 6246 DAL 10 . DOUB C O no N 10 . 6246 DAL 11 . SING C OXT no N 11 . 6246 DAL 12 . SING OXT HXT no N 12 . 6246 DAL stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 6246 _Chem_comp.ID DSN _Chem_comp.Provenance . _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:28:19 2011 ; _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 C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 6246 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6246 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 6246 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 6246 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 6246 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 6246 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 6246 DSN 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 '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6246 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 6246 DSN 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 0 . . . . no no . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 6246 DSN CA . CA . . C . . R 0 . . . . no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 6246 DSN C . C . . C . . N 0 . . . . no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 6246 DSN O . O . . O . . N 0 . . . . no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 6246 DSN OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 6246 DSN CB . CB . . C . . N 0 . . . . no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 6246 DSN OG . OG . . O . . N 0 . . . . no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 6246 DSN H . H . . H . . N 0 . . . . no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 6246 DSN H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 6246 DSN HA . HA . . H . . N 0 . . . . no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 6246 DSN HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 6246 DSN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 6246 DSN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 6246 DSN HG . HG . . H . . N 0 . . . . no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 6246 DSN 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 . 6246 DSN 2 . SING N H no N 2 . 6246 DSN 3 . SING N H2 no N 3 . 6246 DSN 4 . SING CA C no N 4 . 6246 DSN 5 . SING CA CB no N 5 . 6246 DSN 6 . SING CA HA no N 6 . 6246 DSN 7 . DOUB C O no N 7 . 6246 DSN 8 . SING C OXT no N 8 . 6246 DSN 9 . SING OXT HXT no N 9 . 6246 DSN 10 . SING CB OG no N 10 . 6246 DSN 11 . SING CB HB2 no N 11 . 6246 DSN 12 . SING CB HB3 no N 12 . 6246 DSN 13 . SING OG HG no N 13 . 6246 DSN stop_ save_ save_chem_comp_MEG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MEG _Chem_comp.Entry_ID 6246 _Chem_comp.ID MEG _Chem_comp.Provenance . _Chem_comp.Name '(2S,3S)-2-azanyl-3-methyl-pentanedioic acid' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MEG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-05-16 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code MEG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 GLU _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 '(3S)-3-methyl-L-glutamic acid' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O4' _Chem_comp.Formula_weight 161.156 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:34:54 2011 ; _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(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6246 MEG C[C@@H](CC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6246 MEG C[C@@H](CC(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6246 MEG C[CH](CC(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.370 6246 MEG FHJNAFIJPFGZRI-UCORVYFPSA-N InChIKey InChI 1.03 6246 MEG InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1 InChI InChI 1.03 6246 MEG O=C(O)C(N)C(CC(=O)O)C SMILES ACDLabs 12.01 6246 MEG 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,3S)-2-azanyl-3-methyl-pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6246 MEG '(3S)-3-methyl-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6246 MEG 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 0 . . . . no no . . . . -4.287 . 3.602 . 1.383 . 1.143 2.004 0.086 1 . 6246 MEG CA . CA . . C . . S 0 . . . . no no . . . . -4.532 . 2.636 . 2.480 . 1.150 0.595 0.499 2 . 6246 MEG CB . CB . . C . . S 0 . . . . no no . . . . -6.025 . 2.617 . 3.004 . -0.100 -0.101 -0.043 3 . 6246 MEG CG . CG . . C . . N 0 . . . . no no . . . . -6.786 . 3.976 . 2.819 . -1.348 0.587 0.513 4 . 6246 MEG CD . CD . . C . . N 0 . . . . no no . . . . -7.756 . 4.357 . 3.947 . -2.577 -0.018 -0.114 5 . 6246 MEG OE1 . OE1 . . O . . N 0 . . . . no no . . . . -8.613 . 3.524 . 4.315 . -2.467 -0.909 -0.923 6 . 6246 MEG OE2 . OE2 . . O . . N 0 . . . . no no . . . . -7.661 . 5.488 . 4.472 . -3.795 0.432 0.226 7 . 6246 MEG C . C . . C . . N 0 . . . . no no . . . . -3.844 . 1.243 . 2.235 . 2.380 -0.083 -0.049 8 . 6246 MEG O . O . . O . . N 0 . . . . no no . . . . -3.499 . 0.964 . 1.086 . 2.971 0.401 -0.984 9 . 6246 MEG C1 . C1 . . C . . N 0 . . . . no no . . . . -6.128 . 2.189 . 4.491 . -0.093 -1.569 0.388 10 . 6246 MEG H . H . . H . . N 0 . . . . no no . . . . -3.327 . 3.557 . 1.106 . 1.137 2.087 -0.920 11 . 6246 MEG H2 . H2 . . H . . N 0 . . . . no yes . . . . -4.870 . 3.375 . 0.603 . 0.363 2.497 0.493 12 . 6246 MEG HA . HA . . H . . N 0 . . . . no no . . . . -4.000 . 3.020 . 3.363 . 1.157 0.535 1.587 13 . 6246 MEG HB . HB . . H . . N 0 . . . . no no . . . . -6.514 . 1.865 . 2.368 . -0.107 -0.042 -1.131 14 . 6246 MEG HG2 . HG2 . . H . . N 0 . . . . no no . . . . -6.029 . 4.771 . 2.753 . -1.387 0.451 1.594 15 . 6246 MEG HG3 . HG3 . . H . . N 0 . . . . no no . . . . -7.373 . 3.901 . 1.891 . -1.309 1.652 0.283 16 . 6246 MEG H11 . H11 . . H . . N 0 . . . . no no . . . . -7.183 . 2.193 . 4.802 . -0.984 -2.065 0.002 17 . 6246 MEG H12 . H12 . . H . . N 0 . . . . no no . . . . -5.715 . 1.177 . 4.610 . 0.796 -2.060 -0.008 18 . 6246 MEG H13 . H13 . . H . . N 0 . . . . no no . . . . -5.559 . 2.894 . 5.115 . -0.086 -1.629 1.476 19 . 6246 MEG HE2 . HE2 . . H . . N 0 . . . . no no . . . . -8.319 . 5.578 . 5.152 . -4.554 0.013 -0.203 20 . 6246 MEG OXT . OXT . . O . . N 0 . . . . no yes . . . . -3.511 . 0.163 . 3.111 . 2.818 -1.226 0.503 21 . 6246 MEG HXT . HXT . . H . . N 0 . . . . no yes . . . . -3.097 . -0.532 . 2.614 . 3.610 -1.624 0.117 22 . 6246 MEG 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 . 6246 MEG 2 . SING N H no N 2 . 6246 MEG 3 . SING N H2 no N 3 . 6246 MEG 4 . SING CA CB no N 4 . 6246 MEG 5 . SING CA C no N 5 . 6246 MEG 6 . SING CA HA no N 6 . 6246 MEG 7 . SING CB CG no N 7 . 6246 MEG 8 . SING CB C1 no N 8 . 6246 MEG 9 . SING CB HB no N 9 . 6246 MEG 10 . SING CG CD no N 10 . 6246 MEG 11 . SING CG HG2 no N 11 . 6246 MEG 12 . SING CG HG3 no N 12 . 6246 MEG 13 . DOUB CD OE1 no N 13 . 6246 MEG 14 . SING CD OE2 no N 14 . 6246 MEG 15 . DOUB C O no N 15 . 6246 MEG 16 . SING C1 H11 no N 16 . 6246 MEG 17 . SING C1 H12 no N 17 . 6246 MEG 18 . SING C1 H13 no N 18 . 6246 MEG 19 . SING HE2 OE2 no N 19 . 6246 MEG 20 . SING C OXT no N 20 . 6246 MEG 21 . SING OXT HXT no N 21 . 6246 MEG stop_ save_ save_chem_comp_KYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KYN _Chem_comp.Entry_ID 6246 _Chem_comp.ID KYN _Chem_comp.Provenance . _Chem_comp.Name '(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code KYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-05-16 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KYN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 L-KYNURENINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N2 O3' _Chem_comp.Formula_weight 208.214 _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 3E2Z _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:37:42 2011 ; _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 c1ccc(c(c1)C(=O)CC(C(=O)O)N)N SMILES 'OpenEye OEToolkits' 1.7.0 6246 KYN c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6246 KYN InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 InChI InChI 1.03 6246 KYN N[C@@H](CC(=O)c1ccccc1N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6246 KYN N[CH](CC(=O)c1ccccc1N)C(O)=O SMILES CACTVS 3.370 6246 KYN O=C(c1ccccc1N)CC(C(=O)O)N SMILES ACDLabs 12.01 6246 KYN YGPSJZOEDVAXAB-QMMMGPOBSA-N InChIKey InChI 1.03 6246 KYN 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-4-(2-aminophenyl)-4-oxobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6246 KYN '(2S)-4-(2-aminophenyl)-2-azanyl-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6246 KYN 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 . . N 0 . . . . no no . . . . 20.975 . -29.229 . 9.055 . -3.512 0.418 0.172 1 . 6246 KYN N . N . . N . . N 0 . . . . no no . . . . 19.903 . -29.713 . 7.059 . -2.383 -1.334 -1.077 2 . 6246 KYN OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.127 . -29.714 . 10.187 . -3.862 0.994 1.333 3 . 6246 KYN C1 . C1 . . C . . N 0 . . . . no no . . . . 22.556 . -31.195 . 6.247 . 0.184 -0.481 0.069 4 . 6246 KYN N1 . N1 . . N . . N 0 . . . . no no . . . . 24.793 . -29.565 . 6.700 . 2.536 -2.043 0.412 5 . 6246 KYN O2 . O2 . . O . . N 0 . . . . no no . . . . 21.653 . -31.982 . 6.035 . 0.062 -1.683 0.176 6 . 6246 KYN CA . CA . . C . . S 0 . . . . no no . . . . 21.000 . -30.140 . 7.888 . -2.295 -0.468 0.106 7 . 6246 KYN CB . CB . . C . . N 0 . . . . no no . . . . 22.317 . -29.989 . 7.132 . -1.038 0.399 0.011 8 . 6246 KYN CG . CG . . C . . N 0 . . . . yes no . . . . 24.958 . -30.623 . 5.876 . 2.666 -0.684 0.170 9 . 6246 KYN CZ . CZ . . C . . N 0 . . . . yes no . . . . 25.280 . -32.796 . 4.187 . 2.928 2.041 -0.315 10 . 6246 KYN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 26.195 . -30.870 . 5.294 . 3.926 -0.105 0.093 11 . 6246 KYN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 23.888 . -31.455 . 5.619 . 1.522 0.117 -0.004 12 . 6246 KYN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 26.358 . -31.959 . 4.445 . 4.053 1.247 -0.148 13 . 6246 KYN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 24.048 . -32.541 . 4.777 . 1.670 1.488 -0.248 14 . 6246 KYN O . O . . O . . N 0 . . . . no no . . . . 20.756 . -28.035 . 8.949 . -4.176 0.607 -0.820 15 . 6246 KYN H . H . . H . . N 0 . . . . no no . . . . 19.857 . -30.289 . 6.243 . -3.170 -1.962 -1.008 16 . 6246 KYN H2 . H2 . . H . . N 0 . . . . no yes . . . . 19.048 . -29.792 . 7.571 . -2.431 -0.787 -1.923 17 . 6246 KYN HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.043 . -29.029 . 10.840 . -4.650 1.554 1.326 18 . 6246 KYN HN1 . HN1 . . H . . N 0 . . . . no no . . . . 23.848 . -29.540 . 7.026 . 3.321 -2.579 0.605 19 . 6246 KYN HN1A . HN1A . . H . . N 0 . . . . no no . . . . 25.412 . -29.651 . 7.481 . 1.659 -2.459 0.387 20 . 6246 KYN HA . HA . . H . . N 0 . . . . no no . . . . 20.912 . -31.196 . 8.184 . -2.245 -1.083 1.004 21 . 6246 KYN HB . HB . . H . . N 0 . . . . no no . . . . 23.141 . -29.902 . 7.855 . -1.018 1.103 0.842 22 . 6246 KYN HBA . HBA . . H . . N 0 . . . . no no . . . . 22.274 . -29.085 . 6.507 . -1.046 0.948 -0.931 23 . 6246 KYN HZ . HZ . . H . . N 0 . . . . no no . . . . 25.399 . -33.644 . 3.529 . 3.041 3.099 -0.503 24 . 6246 KYN HD1 . HD1 . . H . . N 0 . . . . no no . . . . 27.030 . -30.217 . 5.501 . 4.808 -0.715 0.222 25 . 6246 KYN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 27.317 . -32.153 . 3.989 . 5.036 1.692 -0.203 26 . 6246 KYN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 23.211 . -33.194 . 4.577 . 0.797 2.111 -0.378 27 . 6246 KYN 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 CA C no N 1 . 6246 KYN 2 . DOUB O C no N 2 . 6246 KYN 3 . SING C OXT no N 3 . 6246 KYN 4 . SING N CA no N 4 . 6246 KYN 5 . SING N H no N 5 . 6246 KYN 6 . SING N H2 no N 6 . 6246 KYN 7 . SING OXT HXT no N 7 . 6246 KYN 8 . SING CD2 C1 no N 8 . 6246 KYN 9 . DOUB O2 C1 no N 9 . 6246 KYN 10 . SING C1 CB no N 10 . 6246 KYN 11 . SING CG N1 no N 11 . 6246 KYN 12 . SING N1 HN1 no N 12 . 6246 KYN 13 . SING N1 HN1A no N 13 . 6246 KYN 14 . SING CB CA no N 14 . 6246 KYN 15 . SING CA HA no N 15 . 6246 KYN 16 . SING CB HB no N 16 . 6246 KYN 17 . SING CB HBA no N 17 . 6246 KYN 18 . DOUB CD1 CG yes N 18 . 6246 KYN 19 . SING CD2 CG yes N 19 . 6246 KYN 20 . DOUB CZ CE1 yes N 20 . 6246 KYN 21 . SING CZ CE2 yes N 21 . 6246 KYN 22 . SING CZ HZ no N 22 . 6246 KYN 23 . SING CE1 CD1 yes N 23 . 6246 KYN 24 . SING CD1 HD1 no N 24 . 6246 KYN 25 . DOUB CE2 CD2 yes N 25 . 6246 KYN 26 . SING CE1 HE1 no N 26 . 6246 KYN 27 . SING CE2 HE2 no N 27 . 6246 KYN stop_ save_ save_chem_comp_DKA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DKA _Chem_comp.Entry_ID 6246 _Chem_comp.ID DKA _Chem_comp.Provenance . _Chem_comp.Name 'DECANOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DKA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-07-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CRC _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DKA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'C10 H20 O2' _Chem_comp.Formula_weight 172.265 _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 1E7E _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:39:31 2011 ; _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 CCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 6246 DKA CCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6246 DKA CCCCCCCCCC(O)=O SMILES CACTVS 3.370 6246 DKA CCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.370 6246 DKA GHVNFZFCNZKVNT-UHFFFAOYSA-N InChIKey InChI 1.03 6246 DKA InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) InChI InChI 1.03 6246 DKA O=C(O)CCCCCCCCC SMILES ACDLabs 12.01 6246 DKA 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 'decanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6246 DKA 'decanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6246 DKA 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 . . C . . N 0 . . . . no no . . . . 23.791 . 8.609 . 13.139 . -4.529 -0.071 0.001 1 . 6246 DKA O1 . O1 . . O . . N 0 . . . . no no . . . . 24.623 . 9.351 . 13.712 . -4.479 -1.278 0.001 2 . 6246 DKA C2 . C2 . . C . . N 0 . . . . no no . . . . 24.256 . 7.240 . 12.641 . -3.257 0.736 0.002 3 . 6246 DKA C3 . C3 . . C . . N 0 . . . . no no . . . . 25.184 . 7.397 . 11.433 . -2.053 -0.209 0.001 4 . 6246 DKA C4 . C4 . . C . . N 0 . . . . no no . . . . 25.349 . 5.987 . 10.890 . -0.761 0.610 0.001 5 . 6246 DKA C5 . C5 . . C . . N 0 . . . . no no . . . . 25.311 . 5.962 . 9.369 . 0.442 -0.335 0.000 6 . 6246 DKA C6 . C6 . . C . . N 0 . . . . no no . . . . 25.842 . 4.640 . 8.831 . 1.734 0.485 0.001 7 . 6246 DKA C7 . C7 . . C . . N 0 . . . . no no . . . . 25.356 . 4.343 . 7.413 . 2.937 -0.461 -0.000 8 . 6246 DKA C8 . C8 . . C . . N 0 . . . . no no . . . . 24.402 . 3.154 . 7.384 . 4.229 0.359 0.000 9 . 6246 DKA C9 . C9 . . C . . N 0 . . . . no no . . . . 23.329 . 3.321 . 6.321 . 5.433 -0.586 -0.001 10 . 6246 DKA C10 . C10 . . C . . N 0 . . . . no no . . . . 21.966 . 3.481 . 6.958 . 6.725 0.233 -0.001 11 . 6246 DKA O2 . O2 . . O . . N 0 . . . . no yes . . . . 22.593 . 8.935 . 12.957 . -5.719 0.551 -0.003 12 . 6246 DKA H21 . H21 . . H . . N 0 . . . . no no . . . . 24.799 . 6.728 . 13.449 . -3.225 1.365 -0.888 13 . 6246 DKA H22 . H22 . . H . . N 0 . . . . no no . . . . 23.378 . 6.646 . 12.347 . -3.225 1.364 0.892 14 . 6246 DKA H31 . H31 . . H . . N 0 . . . . no no . . . . 24.742 . 8.063 . 10.678 . -2.085 -0.838 0.890 15 . 6246 DKA H32 . H32 . . H . . N 0 . . . . no no . . . . 26.153 . 7.823 . 11.731 . -2.085 -0.837 -0.890 16 . 6246 DKA H41 . H41 . . H . . N 0 . . . . no no . . . . 26.318 . 5.590 . 11.226 . -0.730 1.240 -0.888 17 . 6246 DKA H42 . H42 . . H . . N 0 . . . . no no . . . . 24.529 . 5.362 . 11.274 . -0.729 1.238 0.892 18 . 6246 DKA H51 . H51 . . H . . N 0 . . . . no no . . . . 24.271 . 6.092 . 9.035 . 0.410 -0.964 0.890 19 . 6246 DKA H52 . H52 . . H . . N 0 . . . . no no . . . . 25.935 . 6.781 . 8.982 . 0.410 -0.963 -0.890 20 . 6246 DKA H61 . H61 . . H . . N 0 . . . . no no . . . . 26.941 . 4.686 . 8.819 . 1.766 1.114 -0.889 21 . 6246 DKA H62 . H62 . . H . . N 0 . . . . no no . . . . 25.497 . 3.832 . 9.493 . 1.766 1.112 0.891 22 . 6246 DKA H71 . H71 . . H . . N 0 . . . . no no . . . . 24.830 . 5.228 . 7.027 . 2.906 -1.090 0.889 23 . 6246 DKA H72 . H72 . . H . . N 0 . . . . no no . . . . 26.227 . 4.114 . 6.781 . 2.905 -1.088 -0.891 24 . 6246 DKA H81 . H81 . . H . . N 0 . . . . no no . . . . 24.979 . 2.243 . 7.164 . 4.261 0.988 -0.890 25 . 6246 DKA H82 . H82 . . H . . N 0 . . . . no no . . . . 23.915 . 3.067 . 8.367 . 4.261 0.987 0.891 26 . 6246 DKA H91 . H91 . . H . . N 0 . . . . no no . . . . 23.553 . 4.216 . 5.722 . 5.401 -1.215 0.888 27 . 6246 DKA H92 . H92 . . H . . N 0 . . . . no no . . . . 23.321 . 2.431 . 5.675 . 5.401 -1.214 -0.891 28 . 6246 DKA H101 . H101 . . H . . N 0 . . . . no no . . . . 21.205 . 3.600 . 6.172 . 6.756 0.862 -0.890 29 . 6246 DKA H102 . H102 . . H . . N 0 . . . . no no . . . . 21.735 . 2.589 . 7.559 . 6.757 0.861 0.890 30 . 6246 DKA H103 . H103 . . H . . N 0 . . . . no no . . . . 21.966 . 4.370 . 7.606 . 7.582 -0.440 -0.001 31 . 6246 DKA HO2 . HO2 . . H . . N 0 . . . . no yes . . . . 22.442 . 9.802 . 13.315 . -6.507 -0.009 -0.008 32 . 6246 DKA 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 C1 O1 no N 1 . 6246 DKA 2 . SING C1 C2 no N 2 . 6246 DKA 3 . SING C1 O2 no N 3 . 6246 DKA 4 . SING C2 C3 no N 4 . 6246 DKA 5 . SING C2 H21 no N 5 . 6246 DKA 6 . SING C2 H22 no N 6 . 6246 DKA 7 . SING C3 C4 no N 7 . 6246 DKA 8 . SING C3 H31 no N 8 . 6246 DKA 9 . SING C3 H32 no N 9 . 6246 DKA 10 . SING C4 C5 no N 10 . 6246 DKA 11 . SING C4 H41 no N 11 . 6246 DKA 12 . SING C4 H42 no N 12 . 6246 DKA 13 . SING C5 C6 no N 13 . 6246 DKA 14 . SING C5 H51 no N 14 . 6246 DKA 15 . SING C5 H52 no N 15 . 6246 DKA 16 . SING C6 C7 no N 16 . 6246 DKA 17 . SING C6 H61 no N 17 . 6246 DKA 18 . SING C6 H62 no N 18 . 6246 DKA 19 . SING C7 C8 no N 19 . 6246 DKA 20 . SING C7 H71 no N 20 . 6246 DKA 21 . SING C7 H72 no N 21 . 6246 DKA 22 . SING C8 C9 no N 22 . 6246 DKA 23 . SING C8 H81 no N 23 . 6246 DKA 24 . SING C8 H82 no N 24 . 6246 DKA 25 . SING C9 C10 no N 25 . 6246 DKA 26 . SING C9 H91 no N 26 . 6246 DKA 27 . SING C9 H92 no N 27 . 6246 DKA 28 . SING C10 H101 no N 28 . 6246 DKA 29 . SING C10 H102 no N 29 . 6246 DKA 30 . SING C10 H103 no N 30 . 6246 DKA 31 . SING O2 HO2 no N 31 . 6246 DKA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6246 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 daptomycin . . . 1 $daptomycin . . 2 . . mM . . . . 6246 1 2 KCl . . . . . . . 100 . . mM . . . . 6246 1 3 EGTA . . . . . . . 2 . . mM . . . . 6246 1 4 EDTA . . . . . . . 0.2 . . mM . . . . 6246 1 5 H2O . . . . . . . 93 . . % . . . . 6246 1 6 D2O . . . . . . . 7 . . % . . . . 6246 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6246 _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 6246 1 pH 6.6 . n/a 6246 1 pressure 1 . atm 6246 1 temperature 290.15 . K 6246 1 stop_ save_ ############################ # Computer software used # ############################ save_DGII _Software.Sf_category software _Software.Sf_framecode DGII _Software.Entry_ID 6246 _Software.ID 1 _Software.Name DGII _Software.Version 'module of INSIGHT II ver 97.2' _Software.Details 'Accylrys Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6246 1 'structure solution' 6246 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6246 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1 _Software.Details 'Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., and Bax, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6246 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6246 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details 'Johnson, B., and Blevins, R.A' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6246 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6246 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6246 _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 Varian UNITY . 500 . . . 6246 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 6246 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6246 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6246 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6246 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 6246 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6246 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6246 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6246 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6246 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 4.87 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6246 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6246 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6246 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.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 . 1 1 1 1 TRP H H 1 8.10 . . 1 . . . . . . . . 6246 1 2 . 1 1 1 1 TRP HA H 1 4.63 . . 1 . . . . . . . . 6246 1 3 . 1 1 1 1 TRP HB2 H 1 3.27 . . 1 . . . . . . . . 6246 1 4 . 1 1 1 1 TRP HB3 H 1 3.17 . . 1 . . . . . . . . 6246 1 5 . 1 1 1 1 TRP HD1 H 1 7.28 . . 3 . . . . . . . . 6246 1 6 . 1 1 1 1 TRP HE1 H 1 10.18 . . 3 . . . . . . . . 6246 1 7 . 1 1 1 1 TRP HE3 H 1 7.63 . . 3 . . . . . . . . 6246 1 8 . 1 1 1 1 TRP HZ2 H 1 7.45 . . 3 . . . . . . . . 6246 1 9 . 1 1 1 1 TRP HZ3 H 1 7.07 . . 3 . . . . . . . . 6246 1 10 . 1 1 1 1 TRP HH2 H 1 7.17 . . 3 . . . . . . . . 6246 1 11 . 1 1 2 2 ASN H H 1 8.36 . . 1 . . . . . . . . 6246 1 12 . 1 1 2 2 ASN HA H 1 4.53 . . 1 . . . . . . . . 6246 1 13 . 1 1 2 2 ASN HB2 H 1 2.54 . . 1 . . . . . . . . 6246 1 14 . 1 1 2 2 ASN HB3 H 1 2.44 . . 1 . . . . . . . . 6246 1 15 . 1 1 2 2 ASN HD21 H 1 7.41 . . 1 . . . . . . . . 6246 1 16 . 1 1 2 2 ASN HD22 H 1 6.77 . . 1 . . . . . . . . 6246 1 17 . 1 1 3 3 DAS H H 1 8.28 . . 1 . . . . . . . . 6246 1 18 . 1 1 3 3 DAS HA H 1 4.66 . . 1 . . . . . . . . 6246 1 19 . 1 1 3 3 DAS HB2 H 1 2.74 . . 1 . . . . . . . . 6246 1 20 . 1 1 3 3 DAS HB3 H 1 2.61 . . 1 . . . . . . . . 6246 1 21 . 1 1 4 4 THR H H 1 8.18 . . 1 . . . . . . . . 6246 1 22 . 1 1 4 4 THR HA H 1 4.69 . . 1 . . . . . . . . 6246 1 23 . 1 1 4 4 THR HB H 1 5.51 . . 1 . . . . . . . . 6246 1 24 . 1 1 4 4 THR HG21 H 1 1.17 . . 1 . . . . . . . . 6246 1 25 . 1 1 4 4 THR HG22 H 1 1.17 . . 1 . . . . . . . . 6246 1 26 . 1 1 4 4 THR HG23 H 1 1.17 . . 1 . . . . . . . . 6246 1 27 . 1 1 5 5 GLY H H 1 8.34 . . 1 . . . . . . . . 6246 1 28 . 1 1 5 5 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 6246 1 29 . 1 1 5 5 GLY HA3 H 1 4.02 . . 1 . . . . . . . . 6246 1 30 . 1 1 6 6 ORN H H 1 8.38 . . 1 . . . . . . . . 6246 1 31 . 1 1 6 6 ORN HA H 1 4.39 . . 1 . . . . . . . . 6246 1 32 . 1 1 6 6 ORN HB2 H 1 1.90 . . 1 . . . . . . . . 6246 1 33 . 1 1 6 6 ORN HB3 H 1 1.79 . . 1 . . . . . . . . 6246 1 34 . 1 1 6 6 ORN HG2 H 1 1.70 . . 2 . . . . . . . . 6246 1 35 . 1 1 6 6 ORN HG3 H 1 1.70 . . 2 . . . . . . . . 6246 1 36 . 1 1 6 6 ORN HD H 1 3.00 . . 1 . . . . . . . . 6246 1 37 . 1 1 7 7 ASP H H 1 8.39 . . 1 . . . . . . . . 6246 1 38 . 1 1 7 7 ASP HA H 1 4.49 . . 1 . . . . . . . . 6246 1 39 . 1 1 7 7 ASP HB2 H 1 2.58 . . 1 . . . . . . . . 6246 1 40 . 1 1 7 7 ASP HB3 H 1 2.43 . . 1 . . . . . . . . 6246 1 41 . 1 1 8 8 DAL H H 1 8.28 . . 1 . . . . . . . . 6246 1 42 . 1 1 8 8 DAL HA H 1 4.34 . . 1 . . . . . . . . 6246 1 43 . 1 1 8 8 DAL HB H 1 1.36 . . 1 . . . . . . . . 6246 1 44 . 1 1 9 9 ASP H H 1 8.49 . . 1 . . . . . . . . 6246 1 45 . 1 1 9 9 ASP HA H 1 4.63 . . 1 . . . . . . . . 6246 1 46 . 1 1 9 9 ASP HB2 H 1 2.74 . . 1 . . . . . . . . 6246 1 47 . 1 1 9 9 ASP HB3 H 1 2.67 . . 1 . . . . . . . . 6246 1 48 . 1 1 10 10 GLY H H 1 8.38 . . 1 . . . . . . . . 6246 1 49 . 1 1 10 10 GLY HA2 H 1 4.01 . . 1 . . . . . . . . 6246 1 50 . 1 1 10 10 GLY HA3 H 1 4.01 . . 1 . . . . . . . . 6246 1 51 . 1 1 11 11 DSN H H 1 8.21 . . 1 . . . . . . . . 6246 1 52 . 1 1 11 11 DSN HA H 1 4.58 . . 1 . . . . . . . . 6246 1 53 . 1 1 11 11 DSN HB2 H 1 3.89 . . 1 . . . . . . . . 6246 1 54 . 1 1 11 11 DSN HB3 H 1 3.89 . . 1 . . . . . . . . 6246 1 55 . 1 1 12 12 MEG H H 1 8.33 . . 1 . . . . . . . . 6246 1 56 . 1 1 12 12 MEG HA H 1 4.51 . . 1 . . . . . . . . 6246 1 57 . 1 1 12 12 MEG HB2 H 1 2.43 . . 2 . . . . . . . . 6246 1 58 . 1 1 12 12 MEG HB3 H 1 2.43 . . 2 . . . . . . . . 6246 1 59 . 1 1 12 12 MEG HG12 H 1 2.33 . . 1 . . . . . . . . 6246 1 60 . 1 1 12 12 MEG HG13 H 1 2.05 . . 1 . . . . . . . . 6246 1 61 . 1 1 12 12 MEG HG22 H 1 0.93 . . 2 . . . . . . . . 6246 1 62 . 1 1 12 12 MEG HG23 H 1 0.93 . . 2 . . . . . . . . 6246 1 63 . 1 1 13 13 KYN H H 1 8.45 . . 1 . . . . . . . . 6246 1 64 . 1 1 13 13 KYN HA H 1 4.75 . . 1 . . . . . . . . 6246 1 65 . 1 1 13 13 KYN HB2 H 1 3.45 . . 1 . . . . . . . . 6246 1 66 . 1 1 13 13 KYN HB3 H 1 3.13 . . 1 . . . . . . . . 6246 1 67 . 1 1 13 13 KYN HE1 H 1 7.38 . . 1 . . . . . . . . 6246 1 stop_ save_