data_2325 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2325 _Entry.Title ; The Structural Isomerisation of Human-Muscle Adenylate Kinase as Studied by 1H-Nuclear Magnetic Resonance ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 H. Kalbitzer . R. . 2325 2 Rainer Marquetant . . . 2325 3 Paul Rosch . . . 2325 4 R. Schirmer . Heiner . 2325 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2325 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 3 2325 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 . . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 2325 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2325 . . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2325 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2325 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2325 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2325 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Kalbitzer, H.R., Marquetant, Rainer, Rosch, Paul, Schirmer, R. Heiner, "The Structural Isomerisation of Human-Muscle Adenylate Kinase as Studied by 1H-Nuclear Magnetic Resonance," Eur. J. Biochem. 126, 531-536 (1982). ; _Citation.Title ; The Structural Isomerisation of Human-Muscle Adenylate Kinase as Studied by 1H-Nuclear Magnetic Resonance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue . _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 531 _Citation.Page_last 536 _Citation.Year 1982 _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 H. Kalbitzer . R. . 2325 1 2 Rainer Marquetant . . . 2325 1 3 Paul Rosch . . . 2325 1 4 R. Schirmer . Heiner . 2325 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_adenylate_kinase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_adenylate_kinase _Assembly.Entry_ID 2325 _Assembly.ID 1 _Assembly.Name 'adenylate kinase' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'adenylate kinase' 1 $adenylate_kinase . . . . . . . . . 2325 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'adenylate kinase' system 2325 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adenylate_kinase _Entity.Sf_category entity _Entity.Sf_framecode adenylate_kinase _Entity.Entry_ID 2325 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'adenylate kinase' _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 ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXHXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXH ; _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 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 'adenylate kinase' common 2325 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 . AME . 2325 1 2 . X . 2325 1 3 . X . 2325 1 4 . X . 2325 1 5 . X . 2325 1 6 . X . 2325 1 7 . X . 2325 1 8 . X . 2325 1 9 . X . 2325 1 10 . X . 2325 1 11 . X . 2325 1 12 . X . 2325 1 13 . X . 2325 1 14 . X . 2325 1 15 . X . 2325 1 16 . X . 2325 1 17 . X . 2325 1 18 . X . 2325 1 19 . X . 2325 1 20 . X . 2325 1 21 . X . 2325 1 22 . X . 2325 1 23 . X . 2325 1 24 . X . 2325 1 25 . X . 2325 1 26 . X . 2325 1 27 . X . 2325 1 28 . X . 2325 1 29 . X . 2325 1 30 . X . 2325 1 31 . X . 2325 1 32 . X . 2325 1 33 . X . 2325 1 34 . X . 2325 1 35 . X . 2325 1 36 . HIS . 2325 1 37 . X . 2325 1 38 . X . 2325 1 39 . X . 2325 1 40 . X . 2325 1 41 . X . 2325 1 42 . X . 2325 1 43 . X . 2325 1 44 . X . 2325 1 45 . X . 2325 1 46 . X . 2325 1 47 . X . 2325 1 48 . X . 2325 1 49 . X . 2325 1 50 . X . 2325 1 51 . X . 2325 1 52 . X . 2325 1 53 . X . 2325 1 54 . X . 2325 1 55 . X . 2325 1 56 . X . 2325 1 57 . X . 2325 1 58 . X . 2325 1 59 . X . 2325 1 60 . X . 2325 1 61 . X . 2325 1 62 . X . 2325 1 63 . X . 2325 1 64 . X . 2325 1 65 . X . 2325 1 66 . X . 2325 1 67 . X . 2325 1 68 . X . 2325 1 69 . X . 2325 1 70 . X . 2325 1 71 . X . 2325 1 72 . X . 2325 1 73 . X . 2325 1 74 . X . 2325 1 75 . X . 2325 1 76 . X . 2325 1 77 . X . 2325 1 78 . X . 2325 1 79 . X . 2325 1 80 . X . 2325 1 81 . X . 2325 1 82 . X . 2325 1 83 . X . 2325 1 84 . X . 2325 1 85 . X . 2325 1 86 . X . 2325 1 87 . X . 2325 1 88 . X . 2325 1 89 . X . 2325 1 90 . X . 2325 1 91 . X . 2325 1 92 . X . 2325 1 93 . X . 2325 1 94 . X . 2325 1 95 . X . 2325 1 96 . X . 2325 1 97 . X . 2325 1 98 . X . 2325 1 99 . X . 2325 1 100 . X . 2325 1 101 . X . 2325 1 102 . X . 2325 1 103 . X . 2325 1 104 . X . 2325 1 105 . X . 2325 1 106 . X . 2325 1 107 . X . 2325 1 108 . X . 2325 1 109 . X . 2325 1 110 . X . 2325 1 111 . X . 2325 1 112 . X . 2325 1 113 . X . 2325 1 114 . X . 2325 1 115 . X . 2325 1 116 . X . 2325 1 117 . X . 2325 1 118 . X . 2325 1 119 . X . 2325 1 120 . X . 2325 1 121 . X . 2325 1 122 . X . 2325 1 123 . X . 2325 1 124 . X . 2325 1 125 . X . 2325 1 126 . X . 2325 1 127 . X . 2325 1 128 . X . 2325 1 129 . X . 2325 1 130 . X . 2325 1 131 . X . 2325 1 132 . X . 2325 1 133 . X . 2325 1 134 . X . 2325 1 135 . X . 2325 1 136 . X . 2325 1 137 . X . 2325 1 138 . X . 2325 1 139 . X . 2325 1 140 . X . 2325 1 141 . X . 2325 1 142 . X . 2325 1 143 . X . 2325 1 144 . X . 2325 1 145 . X . 2325 1 146 . X . 2325 1 147 . X . 2325 1 148 . X . 2325 1 149 . X . 2325 1 150 . X . 2325 1 151 . X . 2325 1 152 . X . 2325 1 153 . X . 2325 1 154 . X . 2325 1 155 . X . 2325 1 156 . X . 2325 1 157 . X . 2325 1 158 . X . 2325 1 159 . X . 2325 1 160 . X . 2325 1 161 . X . 2325 1 162 . X . 2325 1 163 . X . 2325 1 164 . X . 2325 1 165 . X . 2325 1 166 . X . 2325 1 167 . X . 2325 1 168 . X . 2325 1 169 . X . 2325 1 170 . X . 2325 1 171 . X . 2325 1 172 . X . 2325 1 173 . X . 2325 1 174 . X . 2325 1 175 . X . 2325 1 176 . X . 2325 1 177 . X . 2325 1 178 . X . 2325 1 179 . X . 2325 1 180 . X . 2325 1 181 . X . 2325 1 182 . X . 2325 1 183 . X . 2325 1 184 . X . 2325 1 185 . X . 2325 1 186 . X . 2325 1 187 . X . 2325 1 188 . X . 2325 1 189 . HIS . 2325 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 . AME 1 1 2325 1 . X 2 2 2325 1 . X 3 3 2325 1 . X 4 4 2325 1 . X 5 5 2325 1 . X 6 6 2325 1 . X 7 7 2325 1 . X 8 8 2325 1 . X 9 9 2325 1 . X 10 10 2325 1 . X 11 11 2325 1 . X 12 12 2325 1 . X 13 13 2325 1 . X 14 14 2325 1 . X 15 15 2325 1 . X 16 16 2325 1 . X 17 17 2325 1 . X 18 18 2325 1 . X 19 19 2325 1 . X 20 20 2325 1 . X 21 21 2325 1 . X 22 22 2325 1 . X 23 23 2325 1 . X 24 24 2325 1 . X 25 25 2325 1 . X 26 26 2325 1 . X 27 27 2325 1 . X 28 28 2325 1 . X 29 29 2325 1 . X 30 30 2325 1 . X 31 31 2325 1 . X 32 32 2325 1 . X 33 33 2325 1 . X 34 34 2325 1 . X 35 35 2325 1 . HIS 36 36 2325 1 . X 37 37 2325 1 . X 38 38 2325 1 . X 39 39 2325 1 . X 40 40 2325 1 . X 41 41 2325 1 . X 42 42 2325 1 . X 43 43 2325 1 . X 44 44 2325 1 . X 45 45 2325 1 . X 46 46 2325 1 . X 47 47 2325 1 . X 48 48 2325 1 . X 49 49 2325 1 . X 50 50 2325 1 . X 51 51 2325 1 . X 52 52 2325 1 . X 53 53 2325 1 . X 54 54 2325 1 . X 55 55 2325 1 . X 56 56 2325 1 . X 57 57 2325 1 . X 58 58 2325 1 . X 59 59 2325 1 . X 60 60 2325 1 . X 61 61 2325 1 . X 62 62 2325 1 . X 63 63 2325 1 . X 64 64 2325 1 . X 65 65 2325 1 . X 66 66 2325 1 . X 67 67 2325 1 . X 68 68 2325 1 . X 69 69 2325 1 . X 70 70 2325 1 . X 71 71 2325 1 . X 72 72 2325 1 . X 73 73 2325 1 . X 74 74 2325 1 . X 75 75 2325 1 . X 76 76 2325 1 . X 77 77 2325 1 . X 78 78 2325 1 . X 79 79 2325 1 . X 80 80 2325 1 . X 81 81 2325 1 . X 82 82 2325 1 . X 83 83 2325 1 . X 84 84 2325 1 . X 85 85 2325 1 . X 86 86 2325 1 . X 87 87 2325 1 . X 88 88 2325 1 . X 89 89 2325 1 . X 90 90 2325 1 . X 91 91 2325 1 . X 92 92 2325 1 . X 93 93 2325 1 . X 94 94 2325 1 . X 95 95 2325 1 . X 96 96 2325 1 . X 97 97 2325 1 . X 98 98 2325 1 . X 99 99 2325 1 . X 100 100 2325 1 . X 101 101 2325 1 . X 102 102 2325 1 . X 103 103 2325 1 . X 104 104 2325 1 . X 105 105 2325 1 . X 106 106 2325 1 . X 107 107 2325 1 . X 108 108 2325 1 . X 109 109 2325 1 . X 110 110 2325 1 . X 111 111 2325 1 . X 112 112 2325 1 . X 113 113 2325 1 . X 114 114 2325 1 . X 115 115 2325 1 . X 116 116 2325 1 . X 117 117 2325 1 . X 118 118 2325 1 . X 119 119 2325 1 . X 120 120 2325 1 . X 121 121 2325 1 . X 122 122 2325 1 . X 123 123 2325 1 . X 124 124 2325 1 . X 125 125 2325 1 . X 126 126 2325 1 . X 127 127 2325 1 . X 128 128 2325 1 . X 129 129 2325 1 . X 130 130 2325 1 . X 131 131 2325 1 . X 132 132 2325 1 . X 133 133 2325 1 . X 134 134 2325 1 . X 135 135 2325 1 . X 136 136 2325 1 . X 137 137 2325 1 . X 138 138 2325 1 . X 139 139 2325 1 . X 140 140 2325 1 . X 141 141 2325 1 . X 142 142 2325 1 . X 143 143 2325 1 . X 144 144 2325 1 . X 145 145 2325 1 . X 146 146 2325 1 . X 147 147 2325 1 . X 148 148 2325 1 . X 149 149 2325 1 . X 150 150 2325 1 . X 151 151 2325 1 . X 152 152 2325 1 . X 153 153 2325 1 . X 154 154 2325 1 . X 155 155 2325 1 . X 156 156 2325 1 . X 157 157 2325 1 . X 158 158 2325 1 . X 159 159 2325 1 . X 160 160 2325 1 . X 161 161 2325 1 . X 162 162 2325 1 . X 163 163 2325 1 . X 164 164 2325 1 . X 165 165 2325 1 . X 166 166 2325 1 . X 167 167 2325 1 . X 168 168 2325 1 . X 169 169 2325 1 . X 170 170 2325 1 . X 171 171 2325 1 . X 172 172 2325 1 . X 173 173 2325 1 . X 174 174 2325 1 . X 175 175 2325 1 . X 176 176 2325 1 . X 177 177 2325 1 . X 178 178 2325 1 . X 179 179 2325 1 . X 180 180 2325 1 . X 181 181 2325 1 . X 182 182 2325 1 . X 183 183 2325 1 . X 184 184 2325 1 . X 185 185 2325 1 . X 186 186 2325 1 . X 187 187 2325 1 . X 188 188 2325 1 . HIS 189 189 2325 1 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 2325 _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 $adenylate_kinase . . . . . . . . . . . . . . . . muscle . . . . . . . . . . . . . . . . 2325 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 2325 _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 $adenylate_kinase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AME _Chem_comp.Entry_ID 2325 _Chem_comp.ID AME _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYLMETHIONINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AME _Chem_comp.PDB_code AME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-05-11 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AME _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/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 . _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 'C7 H13 N O3 S' _Chem_comp.Formula_weight 191.248 _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 1SJA _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)NC(CCSC)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 2325 AME CC(=O)N[C@@H](CCSC)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2325 AME CSCC[C@H](NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 2325 AME CSCC[CH](NC(C)=O)C(O)=O SMILES CACTVS 3.341 2325 AME InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 InChI InChI 1.03 2325 AME O=C(NC(C(=O)O)CCSC)C SMILES ACDLabs 10.04 2325 AME XUYPXLNMDZIRQH-LURJTMIESA-N InChIKey InChI 1.03 2325 AME 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-acetamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2325 AME N-acetyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 2325 AME 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 CT2 CT2 CT2 CT2 . C . . N 0 . . . 1 no no . . . . 27.076 . 46.120 . 57.048 . -2.402 2.835 0.611 1 . 2325 AME CT1 CT1 CT1 CT1 . C . . N 0 . . . 1 no no . . . . 25.688 . 45.572 . 57.270 . -1.987 1.579 -0.111 2 . 2325 AME OT OT OT OT . O . . N 0 . . . 1 no no . . . . 24.978 . 45.268 . 56.223 . -2.480 1.306 -1.185 3 . 2325 AME CB CB CB CB . C . . N 0 . . . 1 no no . . . . 23.260 . 43.949 . 59.549 . 0.741 -0.867 0.184 4 . 2325 AME CG CG CG CG . C . . N 0 . . . 1 no no . . . . 23.043 . 42.994 . 58.383 . 1.744 0.202 -0.254 5 . 2325 AME SD SD SD SD . S . . N 0 . . . 1 no no . . . . 23.323 . 41.240 . 58.772 . 3.411 -0.279 0.278 6 . 2325 AME CE CE CE CE . C . . N 0 . . . 1 no no . . . . 23.317 . 40.535 . 57.114 . 4.362 1.129 -0.358 7 . 2325 AME C C C C . C . . N 0 . . . 1 no no . . . . 23.545 . 46.185 . 60.212 . -1.633 -1.570 0.057 8 . 2325 AME O O O O . O . . N 0 . . . 1 no no . . . . 22.617 . 45.822 . 61.055 . -2.566 -1.361 0.797 9 . 2325 AME OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 24.219 . 47.282 . 60.432 . -1.461 -2.789 -0.478 10 . 2325 AME N N N N . N . . N 0 . . . 1 no no . . . . 25.189 . 45.384 . 58.629 . -1.068 0.759 0.437 11 . 2325 AME CA CA CA CA . C . . S 0 . . . 1 no no . . . . 23.803 . 45.300 . 59.052 . -0.664 -0.462 -0.265 12 . 2325 AME HT23 HT23 HT23 3HT2 . H . . N 0 . . . 0 no no . . . . 27.250 . 46.253 . 55.970 . -2.316 2.681 1.687 13 . 2325 AME HT22 HT22 HT22 2HT2 . H . . N 0 . . . 0 no no . . . . 27.173 . 47.090 . 57.558 . -3.435 3.074 0.359 14 . 2325 AME HT21 HT21 HT21 1HT2 . H . . N 0 . . . 0 no no . . . . 27.817 . 45.416 . 57.454 . -1.754 3.658 0.310 15 . 2325 AME HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 22.301 . 44.114 . 60.061 . 0.763 -0.962 1.269 16 . 2325 AME HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 23.993 . 43.505 . 60.239 . 1.006 -1.822 -0.270 17 . 2325 AME HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 22.000 . 43.101 . 58.052 . 1.723 0.297 -1.340 18 . 2325 AME HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 23.782 . 43.266 . 57.614 . 1.479 1.157 0.200 19 . 2325 AME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 23.316 . 41.346 . 56.370 . 4.000 2.049 0.100 20 . 2325 AME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 24.214 . 39.913 . 56.977 . 4.243 1.190 -1.439 21 . 2325 AME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 22.417 . 39.916 . 56.982 . 5.417 0.994 -0.115 22 . 2325 AME HO HO HO HO . H . . N 0 . . . 1 no no . . . . 23.912 . 47.687 . 61.235 . -2.083 -3.500 -0.271 23 . 2325 AME HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 25.879 . 45.304 . 59.349 . -0.673 0.978 1.296 24 . 2325 AME HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.306 . 45.559 . 58.106 . -0.664 -0.280 -1.340 25 . 2325 AME 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 CT2 CT1 no N 1 . 2325 AME 2 . SING CT2 HT23 no N 2 . 2325 AME 3 . SING CT2 HT22 no N 3 . 2325 AME 4 . SING CT2 HT21 no N 4 . 2325 AME 5 . DOUB CT1 OT no N 5 . 2325 AME 6 . SING CT1 N no N 6 . 2325 AME 7 . SING CB CG no N 7 . 2325 AME 8 . SING CB CA no N 8 . 2325 AME 9 . SING CB HB2 no N 9 . 2325 AME 10 . SING CB HB1 no N 10 . 2325 AME 11 . SING CG SD no N 11 . 2325 AME 12 . SING CG HG2 no N 12 . 2325 AME 13 . SING CG HG1 no N 13 . 2325 AME 14 . SING SD CE no N 14 . 2325 AME 15 . SING CE HE3 no N 15 . 2325 AME 16 . SING CE HE2 no N 16 . 2325 AME 17 . SING CE HE1 no N 17 . 2325 AME 18 . DOUB C O no N 18 . 2325 AME 19 . SING C OXT no N 19 . 2325 AME 20 . SING C CA no N 20 . 2325 AME 21 . SING OXT HO no N 21 . 2325 AME 22 . SING N CA no N 22 . 2325 AME 23 . SING N HN1 no N 23 . 2325 AME 24 . SING CA HA no N 24 . 2325 AME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2325 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2325 _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 pH 8.2 . n/a 2325 1 temperature 308 . K 2325 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2325 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2325 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2325 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 2325 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2325 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2325 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2325 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2325 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2325 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 36 36 HIS HD2 H 1 6.87 . . 1 . . . . . . . . 2325 1 2 . 1 1 36 36 HIS HE1 H 1 7.89 . . 1 . . . . . . . . 2325 1 3 . 1 1 189 189 HIS HE1 H 1 7.86 . . 1 . . . . . . . . 2325 1 stop_ save_