data_51195 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51195 _Entry.Title ; Hydrogen exchange rates of human DHFR D153V ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-25 _Entry.Accession_date 2021-11-25 _Entry.Last_release_date 2021-11-29 _Entry.Original_release_date 2021-11-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Morten Wagnkilde . R. . . 51195 2 Kaare Teilum . . . 0000-0001-6919-1982 51195 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Copenhagen' . 51195 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 1 51195 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'H exchange rates' 102 51195 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-09-09 2021-11-25 update BMRB 'update entry citation' 51195 1 . . 2022-05-18 2021-11-25 original author 'original release' 51195 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51192 'Hydrogen exchange rates of human DHFR, WT' 51195 BMRB 51194 'Hydrogen exchange rates of human DHFR L80F' 51195 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51195 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35700725 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Disease-linked mutations cause exposure of a protein quality control degron ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 30 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1245 _Citation.Page_last 1253 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Caroline Kampmeyer . . . . 51195 1 2 Sven Larsen-Ledet . . . . 51195 1 3 Morten Wagnkilde . R. . . 51195 1 4 Mathias Michelsen . . . . 51195 1 5 Henriette Iversen . M. . . 51195 1 6 Sofie Nielsen . V. . . 51195 1 7 Soren Lindemose . . . . 51195 1 8 Alberto Caregnato . . . . 51195 1 9 Tommer Ravid . . . . 51195 1 10 Amelie Stein . . . . 51195 1 11 Kaare Teilum . . . . 51195 1 12 Kresten Lindorff-Larsen . . . . 51195 1 13 Rasmus Hartmann-Petersen . . . . 51195 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51195 _Assembly.ID 1 _Assembly.Name 'dihydrofolate reductase' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 22550 _Assembly.Enzyme_commission_number 1.5.1.3 _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 Protein 1 $entity_1 . . yes native no no . . . 51195 1 2 ligand 2 $entity_FOL . . no native no no . . . 51195 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51195 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVGSLNCIVAVSQNMGIGKN GDLPWPPLRNEFRYFQRMTT TSSVEGKQNLVIMGKKTWFS IPEKNRPLKGRINLVLSREL KEPPQGAHFLSRSLDDALKL TEQPELANKVDMVWIVGGSS VYKEAMNHPGHLKLFVTRIM QDFESDTFFPEIVLEKYKLL PEYPGVLSDVQEEKGIKYKF EVYEKND ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 187 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P00374 . . . . . . . . . . . . . . . . 51195 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 . MET . 51195 1 2 . VAL . 51195 1 3 . GLY . 51195 1 4 . SER . 51195 1 5 . LEU . 51195 1 6 . ASN . 51195 1 7 . CYS . 51195 1 8 . ILE . 51195 1 9 . VAL . 51195 1 10 . ALA . 51195 1 11 . VAL . 51195 1 12 . SER . 51195 1 13 . GLN . 51195 1 14 . ASN . 51195 1 15 . MET . 51195 1 16 . GLY . 51195 1 17 . ILE . 51195 1 18 . GLY . 51195 1 19 . LYS . 51195 1 20 . ASN . 51195 1 21 . GLY . 51195 1 22 . ASP . 51195 1 23 . LEU . 51195 1 24 . PRO . 51195 1 25 . TRP . 51195 1 26 . PRO . 51195 1 27 . PRO . 51195 1 28 . LEU . 51195 1 29 . ARG . 51195 1 30 . ASN . 51195 1 31 . GLU . 51195 1 32 . PHE . 51195 1 33 . ARG . 51195 1 34 . TYR . 51195 1 35 . PHE . 51195 1 36 . GLN . 51195 1 37 . ARG . 51195 1 38 . MET . 51195 1 39 . THR . 51195 1 40 . THR . 51195 1 41 . THR . 51195 1 42 . SER . 51195 1 43 . SER . 51195 1 44 . VAL . 51195 1 45 . GLU . 51195 1 46 . GLY . 51195 1 47 . LYS . 51195 1 48 . GLN . 51195 1 49 . ASN . 51195 1 50 . LEU . 51195 1 51 . VAL . 51195 1 52 . ILE . 51195 1 53 . MET . 51195 1 54 . GLY . 51195 1 55 . LYS . 51195 1 56 . LYS . 51195 1 57 . THR . 51195 1 58 . TRP . 51195 1 59 . PHE . 51195 1 60 . SER . 51195 1 61 . ILE . 51195 1 62 . PRO . 51195 1 63 . GLU . 51195 1 64 . LYS . 51195 1 65 . ASN . 51195 1 66 . ARG . 51195 1 67 . PRO . 51195 1 68 . LEU . 51195 1 69 . LYS . 51195 1 70 . GLY . 51195 1 71 . ARG . 51195 1 72 . ILE . 51195 1 73 . ASN . 51195 1 74 . LEU . 51195 1 75 . VAL . 51195 1 76 . LEU . 51195 1 77 . SER . 51195 1 78 . ARG . 51195 1 79 . GLU . 51195 1 80 . LEU . 51195 1 81 . LYS . 51195 1 82 . GLU . 51195 1 83 . PRO . 51195 1 84 . PRO . 51195 1 85 . GLN . 51195 1 86 . GLY . 51195 1 87 . ALA . 51195 1 88 . HIS . 51195 1 89 . PHE . 51195 1 90 . LEU . 51195 1 91 . SER . 51195 1 92 . ARG . 51195 1 93 . SER . 51195 1 94 . LEU . 51195 1 95 . ASP . 51195 1 96 . ASP . 51195 1 97 . ALA . 51195 1 98 . LEU . 51195 1 99 . LYS . 51195 1 100 . LEU . 51195 1 101 . THR . 51195 1 102 . GLU . 51195 1 103 . GLN . 51195 1 104 . PRO . 51195 1 105 . GLU . 51195 1 106 . LEU . 51195 1 107 . ALA . 51195 1 108 . ASN . 51195 1 109 . LYS . 51195 1 110 . VAL . 51195 1 111 . ASP . 51195 1 112 . MET . 51195 1 113 . VAL . 51195 1 114 . TRP . 51195 1 115 . ILE . 51195 1 116 . VAL . 51195 1 117 . GLY . 51195 1 118 . GLY . 51195 1 119 . SER . 51195 1 120 . SER . 51195 1 121 . VAL . 51195 1 122 . TYR . 51195 1 123 . LYS . 51195 1 124 . GLU . 51195 1 125 . ALA . 51195 1 126 . MET . 51195 1 127 . ASN . 51195 1 128 . HIS . 51195 1 129 . PRO . 51195 1 130 . GLY . 51195 1 131 . HIS . 51195 1 132 . LEU . 51195 1 133 . LYS . 51195 1 134 . LEU . 51195 1 135 . PHE . 51195 1 136 . VAL . 51195 1 137 . THR . 51195 1 138 . ARG . 51195 1 139 . ILE . 51195 1 140 . MET . 51195 1 141 . GLN . 51195 1 142 . ASP . 51195 1 143 . PHE . 51195 1 144 . GLU . 51195 1 145 . SER . 51195 1 146 . ASP . 51195 1 147 . THR . 51195 1 148 . PHE . 51195 1 149 . PHE . 51195 1 150 . PRO . 51195 1 151 . GLU . 51195 1 152 . ILE . 51195 1 153 . VAL . 51195 1 154 . LEU . 51195 1 155 . GLU . 51195 1 156 . LYS . 51195 1 157 . TYR . 51195 1 158 . LYS . 51195 1 159 . LEU . 51195 1 160 . LEU . 51195 1 161 . PRO . 51195 1 162 . GLU . 51195 1 163 . TYR . 51195 1 164 . PRO . 51195 1 165 . GLY . 51195 1 166 . VAL . 51195 1 167 . LEU . 51195 1 168 . SER . 51195 1 169 . ASP . 51195 1 170 . VAL . 51195 1 171 . GLN . 51195 1 172 . GLU . 51195 1 173 . GLU . 51195 1 174 . LYS . 51195 1 175 . GLY . 51195 1 176 . ILE . 51195 1 177 . LYS . 51195 1 178 . TYR . 51195 1 179 . LYS . 51195 1 180 . PHE . 51195 1 181 . GLU . 51195 1 182 . VAL . 51195 1 183 . TYR . 51195 1 184 . GLU . 51195 1 185 . LYS . 51195 1 186 . ASN . 51195 1 187 . ASP . 51195 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 . MET 1 1 51195 1 . VAL 2 2 51195 1 . GLY 3 3 51195 1 . SER 4 4 51195 1 . LEU 5 5 51195 1 . ASN 6 6 51195 1 . CYS 7 7 51195 1 . ILE 8 8 51195 1 . VAL 9 9 51195 1 . ALA 10 10 51195 1 . VAL 11 11 51195 1 . SER 12 12 51195 1 . GLN 13 13 51195 1 . ASN 14 14 51195 1 . MET 15 15 51195 1 . GLY 16 16 51195 1 . ILE 17 17 51195 1 . GLY 18 18 51195 1 . LYS 19 19 51195 1 . ASN 20 20 51195 1 . GLY 21 21 51195 1 . ASP 22 22 51195 1 . LEU 23 23 51195 1 . PRO 24 24 51195 1 . TRP 25 25 51195 1 . PRO 26 26 51195 1 . PRO 27 27 51195 1 . LEU 28 28 51195 1 . ARG 29 29 51195 1 . ASN 30 30 51195 1 . GLU 31 31 51195 1 . PHE 32 32 51195 1 . ARG 33 33 51195 1 . TYR 34 34 51195 1 . PHE 35 35 51195 1 . GLN 36 36 51195 1 . ARG 37 37 51195 1 . MET 38 38 51195 1 . THR 39 39 51195 1 . THR 40 40 51195 1 . THR 41 41 51195 1 . SER 42 42 51195 1 . SER 43 43 51195 1 . VAL 44 44 51195 1 . GLU 45 45 51195 1 . GLY 46 46 51195 1 . LYS 47 47 51195 1 . GLN 48 48 51195 1 . ASN 49 49 51195 1 . LEU 50 50 51195 1 . VAL 51 51 51195 1 . ILE 52 52 51195 1 . MET 53 53 51195 1 . GLY 54 54 51195 1 . LYS 55 55 51195 1 . LYS 56 56 51195 1 . THR 57 57 51195 1 . TRP 58 58 51195 1 . PHE 59 59 51195 1 . SER 60 60 51195 1 . ILE 61 61 51195 1 . PRO 62 62 51195 1 . GLU 63 63 51195 1 . LYS 64 64 51195 1 . ASN 65 65 51195 1 . ARG 66 66 51195 1 . PRO 67 67 51195 1 . LEU 68 68 51195 1 . LYS 69 69 51195 1 . GLY 70 70 51195 1 . ARG 71 71 51195 1 . ILE 72 72 51195 1 . ASN 73 73 51195 1 . LEU 74 74 51195 1 . VAL 75 75 51195 1 . LEU 76 76 51195 1 . SER 77 77 51195 1 . ARG 78 78 51195 1 . GLU 79 79 51195 1 . LEU 80 80 51195 1 . LYS 81 81 51195 1 . GLU 82 82 51195 1 . PRO 83 83 51195 1 . PRO 84 84 51195 1 . GLN 85 85 51195 1 . GLY 86 86 51195 1 . ALA 87 87 51195 1 . HIS 88 88 51195 1 . PHE 89 89 51195 1 . LEU 90 90 51195 1 . SER 91 91 51195 1 . ARG 92 92 51195 1 . SER 93 93 51195 1 . LEU 94 94 51195 1 . ASP 95 95 51195 1 . ASP 96 96 51195 1 . ALA 97 97 51195 1 . LEU 98 98 51195 1 . LYS 99 99 51195 1 . LEU 100 100 51195 1 . THR 101 101 51195 1 . GLU 102 102 51195 1 . GLN 103 103 51195 1 . PRO 104 104 51195 1 . GLU 105 105 51195 1 . LEU 106 106 51195 1 . ALA 107 107 51195 1 . ASN 108 108 51195 1 . LYS 109 109 51195 1 . VAL 110 110 51195 1 . ASP 111 111 51195 1 . MET 112 112 51195 1 . VAL 113 113 51195 1 . TRP 114 114 51195 1 . ILE 115 115 51195 1 . VAL 116 116 51195 1 . GLY 117 117 51195 1 . GLY 118 118 51195 1 . SER 119 119 51195 1 . SER 120 120 51195 1 . VAL 121 121 51195 1 . TYR 122 122 51195 1 . LYS 123 123 51195 1 . GLU 124 124 51195 1 . ALA 125 125 51195 1 . MET 126 126 51195 1 . ASN 127 127 51195 1 . HIS 128 128 51195 1 . PRO 129 129 51195 1 . GLY 130 130 51195 1 . HIS 131 131 51195 1 . LEU 132 132 51195 1 . LYS 133 133 51195 1 . LEU 134 134 51195 1 . PHE 135 135 51195 1 . VAL 136 136 51195 1 . THR 137 137 51195 1 . ARG 138 138 51195 1 . ILE 139 139 51195 1 . MET 140 140 51195 1 . GLN 141 141 51195 1 . ASP 142 142 51195 1 . PHE 143 143 51195 1 . GLU 144 144 51195 1 . SER 145 145 51195 1 . ASP 146 146 51195 1 . THR 147 147 51195 1 . PHE 148 148 51195 1 . PHE 149 149 51195 1 . PRO 150 150 51195 1 . GLU 151 151 51195 1 . ILE 152 152 51195 1 . VAL 153 153 51195 1 . LEU 154 154 51195 1 . GLU 155 155 51195 1 . LYS 156 156 51195 1 . TYR 157 157 51195 1 . LYS 158 158 51195 1 . LEU 159 159 51195 1 . LEU 160 160 51195 1 . PRO 161 161 51195 1 . GLU 162 162 51195 1 . TYR 163 163 51195 1 . PRO 164 164 51195 1 . GLY 165 165 51195 1 . VAL 166 166 51195 1 . LEU 167 167 51195 1 . SER 168 168 51195 1 . ASP 169 169 51195 1 . VAL 170 170 51195 1 . GLN 171 171 51195 1 . GLU 172 172 51195 1 . GLU 173 173 51195 1 . LYS 174 174 51195 1 . GLY 175 175 51195 1 . ILE 176 176 51195 1 . LYS 177 177 51195 1 . TYR 178 178 51195 1 . LYS 179 179 51195 1 . PHE 180 180 51195 1 . GLU 181 181 51195 1 . VAL 182 182 51195 1 . TYR 183 183 51195 1 . GLU 184 184 51195 1 . LYS 185 185 51195 1 . ASN 186 186 51195 1 . ASP 187 187 51195 1 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 51195 _Entity.ID 2 _Entity.BMRB_code FOL _Entity.Name entity_FOL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 441.397 _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 'FOLIC ACID' BMRB 51195 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 51195 2 FOL 'Three letter code' 51195 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FOL $chem_comp_FOL 51195 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51195 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51195 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51195 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pSUMO_DHFR . . . 51195 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 51195 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _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 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 51195 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 51195 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 51195 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 51195 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 51195 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 51195 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51195 FOL 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-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51195 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 51195 FOL 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 N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 51195 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 51195 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 N N . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 51195 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 51195 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 51195 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 51195 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 51195 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 Y N . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 51195 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 51195 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 51195 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 Y N . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 51195 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 Y N . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 51195 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 51195 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 N N . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 51195 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 51195 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 51195 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 51195 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 51195 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 51195 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 51195 FOL C C C C . C . . N 0 . . . 1 N N . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 51195 FOL O O O O . O . . N 0 . . . 1 N N . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 51195 FOL N N N N . N . . N 0 . . . 1 N N . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 51195 FOL CA CA CA CA . C . . S 0 . . . 1 N N . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 51195 FOL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 51195 FOL CG CG CG CG . C . . N 0 . . . 1 N N . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 51195 FOL CD CD CD CD . C . . N 0 . . . 1 N N . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 51195 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 51195 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 51195 FOL CT CT CT CT . C . . N 0 . . . 1 N N . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 51195 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 51195 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 51195 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 51195 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 51195 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 51195 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 51195 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 51195 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 N N . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 51195 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 N N . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 51195 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 51195 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 51195 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 51195 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 51195 FOL HN HN HN HN . H . . N 0 . . . 1 N N . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 51195 FOL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 51195 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 51195 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 51195 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 51195 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 51195 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 N N . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 51195 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 51195 FOL 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 N1 C2 Y N 1 . 51195 FOL 2 . SING N1 C8A Y N 2 . 51195 FOL 3 . SING N1 HN1 N N 3 . 51195 FOL 4 . SING C2 NA2 N N 4 . 51195 FOL 5 . DOUB C2 N3 Y N 5 . 51195 FOL 6 . SING NA2 HN21 N N 6 . 51195 FOL 7 . SING NA2 HN22 N N 7 . 51195 FOL 8 . SING N3 C4 Y N 8 . 51195 FOL 9 . DOUB C4 O4 N N 9 . 51195 FOL 10 . SING C4 C4A Y N 10 . 51195 FOL 11 . SING C4A N5 Y N 11 . 51195 FOL 12 . DOUB C4A C8A Y N 12 . 51195 FOL 13 . DOUB N5 C6 Y N 13 . 51195 FOL 14 . SING C6 C7 Y N 14 . 51195 FOL 15 . SING C6 C9 N N 15 . 51195 FOL 16 . DOUB C7 N8 Y N 16 . 51195 FOL 17 . SING C7 H7 N N 17 . 51195 FOL 18 . SING N8 C8A Y N 18 . 51195 FOL 19 . SING C9 N10 N N 19 . 51195 FOL 20 . SING C9 H91 N N 20 . 51195 FOL 21 . SING C9 H92 N N 21 . 51195 FOL 22 . SING N10 C14 N N 22 . 51195 FOL 23 . SING N10 HN0 N N 23 . 51195 FOL 24 . DOUB C11 C12 Y N 24 . 51195 FOL 25 . SING C11 C16 Y N 25 . 51195 FOL 26 . SING C11 C N N 26 . 51195 FOL 27 . SING C12 C13 Y N 27 . 51195 FOL 28 . SING C12 H12 N N 28 . 51195 FOL 29 . DOUB C13 C14 Y N 29 . 51195 FOL 30 . SING C13 H13 N N 30 . 51195 FOL 31 . SING C14 C15 Y N 31 . 51195 FOL 32 . DOUB C15 C16 Y N 32 . 51195 FOL 33 . SING C15 H15 N N 33 . 51195 FOL 34 . SING C16 H16 N N 34 . 51195 FOL 35 . DOUB C O N N 35 . 51195 FOL 36 . SING C N N N 36 . 51195 FOL 37 . SING N CA N N 37 . 51195 FOL 38 . SING N HN N N 38 . 51195 FOL 39 . SING CA CB N N 39 . 51195 FOL 40 . SING CA CT N N 40 . 51195 FOL 41 . SING CA HA N N 41 . 51195 FOL 42 . SING CB CG N N 42 . 51195 FOL 43 . SING CB HB1 N N 43 . 51195 FOL 44 . SING CB HB2 N N 44 . 51195 FOL 45 . SING CG CD N N 45 . 51195 FOL 46 . SING CG HG1 N N 46 . 51195 FOL 47 . SING CG HG2 N N 47 . 51195 FOL 48 . DOUB CD OE1 N N 48 . 51195 FOL 49 . SING CD OE2 N N 49 . 51195 FOL 50 . SING OE2 HOE2 N N 50 . 51195 FOL 51 . DOUB CT O1 N N 51 . 51195 FOL 52 . SING CT O2 N N 52 . 51195 FOL 53 . SING O2 HO2 N N 53 . 51195 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51195 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM 15N-labelled protein in 50 mM K-phosphate, 50 mM KCl, 1 mM DTT, 425 uM folate, pH 6.5' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'dihydrofolate reductase' '[U-100% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51195 1 2 folate 'natural abundance' . . . . . . 425 . . uM . . . . 51195 1 3 D2O 'natural abundance' . . . . . . 55 . . M . . . . 51195 1 4 K-phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 51195 1 5 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 51195 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51195 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51195 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 51195 1 pH 6.5 . pH 51195 1 pressure 1 . atm 51195 1 temperature 298 . K 51195 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51195 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 9.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51195 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51195 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51195 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51195 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rates_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_1 _H_exch_rate_list.Entry_ID 51195 _H_exch_rate_list.ID 1 _H_exch_rate_list.Name 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units min-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 51195 1 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 1 $software_1 . . 51195 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 5 5 LEU H H 1 0.07622 . . 0.01079 . . . . . 51195 1 2 . 1 1 6 6 ASN H H 1 0.0006582 . . 0.000008368 . . . . . 51195 1 3 . 1 1 7 7 CYS H H 1 0.0006794 . . 0.00001153 . . . . . 51195 1 4 . 1 1 8 8 ILE H H 1 0.0003624 . . 0.000005648 . . . . . 51195 1 5 . 1 1 10 10 ALA H H 1 0.0008613 . . 0.00001317 . . . . . 51195 1 6 . 1 1 11 11 VAL H H 1 0.0005602 . . 0.000008694 . . . . . 51195 1 7 . 1 1 12 12 SER H H 1 0.01108 . . 0.001076 . . . . . 51195 1 8 . 1 1 13 13 GLN H H 1 0.1082 . . 0.03283 . . . . . 51195 1 9 . 1 1 15 15 MET H H 1 0.04338 . . 0.004142 . . . . . 51195 1 10 . 1 1 16 16 GLY H H 1 0.02859 . . 0.004229 . . . . . 51195 1 11 . 1 1 18 18 GLY H H 1 0.0000000000002982 . . 0.0001667 . . . . . 51195 1 12 . 1 1 19 19 LYS H H 1 0.01621 . . 0.002628 . . . . . 51195 1 13 . 1 1 28 28 LEU H H 1 0.0001363 . . 0.000002655 . . . . . 51195 1 14 . 1 1 31 31 GLU H H 1 0.06369 . . 0.01471 . . . . . 51195 1 15 . 1 1 32 32 PHE H H 1 0.01202 . . 0.0008017 . . . . . 51195 1 16 . 1 1 33 33 ARG H H 1 0.02821 . . 0.002381 . . . . . 51195 1 17 . 1 1 34 34 TYR H H 1 0.01285 . . 0.0006645 . . . . . 51195 1 18 . 1 1 35 35 PHE H H 1 0.0031 . . 0.000121 . . . . . 51195 1 19 . 1 1 36 36 GLN H H 1 0.01302 . . 0.001226 . . . . . 51195 1 20 . 1 1 38 38 MET H H 1 0.0261 . . 0.00242 . . . . . 51195 1 21 . 1 1 39 39 THR H H 1 0.008491 . . 0.0004349 . . . . . 51195 1 22 . 1 1 40 40 THR H H 1 0.01491 . . 0.0008778 . . . . . 51195 1 23 . 1 1 41 41 THR H H 1 0.04751 . . 0.005056 . . . . . 51195 1 24 . 1 1 44 44 VAL H H 1 0.03212 . . 0.002397 . . . . . 51195 1 25 . 1 1 47 47 LYS H H 1 0.06285 . . 0.005715 . . . . . 51195 1 26 . 1 1 48 48 GLN H H 1 0.01095 . . 0.0004948 . . . . . 51195 1 27 . 1 1 49 49 ASN H H 1 0.00303 . . 0.00008727 . . . . . 51195 1 28 . 1 1 50 50 LEU H H 1 0.00007294 . . 0.000003394 . . . . . 51195 1 29 . 1 1 51 51 VAL H H 1 0.00008285 . . 0.000002285 . . . . . 51195 1 30 . 1 1 52 52 ILE H H 1 0.00007444 . . 0.000003374 . . . . . 51195 1 31 . 1 1 54 54 GLY H H 1 0.03388 . . 0.005684 . . . . . 51195 1 32 . 1 1 58 58 TRP H H 1 0.000114 . . 0.000002786 . . . . . 51195 1 33 . 1 1 59 59 PHE H H 1 0.00009818 . . 0.000003248 . . . . . 51195 1 34 . 1 1 60 60 SER H H 1 0.0002127 . . 0.000004151 . . . . . 51195 1 35 . 1 1 61 61 ILE H H 1 0.00009214 . . 0.000002956 . . . . . 51195 1 36 . 1 1 64 64 LYS H H 1 0.0002202 . . 0.000005101 . . . . . 51195 1 37 . 1 1 65 65 ASN H H 1 0.004073 . . 0.0001241 . . . . . 51195 1 38 . 1 1 66 66 ARG H H 1 0.001124 . . 0.00001937 . . . . . 51195 1 39 . 1 1 68 68 LEU H H 1 0.002153 . . 0.0001453 . . . . . 51195 1 40 . 1 1 71 71 ARG H H 1 0.003884 . . 0.00007871 . . . . . 51195 1 41 . 1 1 72 72 ILE H H 1 0.000113 . . 0.000002177 . . . . . 51195 1 42 . 1 1 74 74 LEU H H 1 0.00006906 . . 0.000002788 . . . . . 51195 1 43 . 1 1 75 75 VAL H H 1 0.0000651 . . 0.000002616 . . . . . 51195 1 44 . 1 1 76 76 LEU H H 1 0.00006646 . . 0.000003043 . . . . . 51195 1 45 . 1 1 77 77 SER H H 1 0.0004686 . . 0.000006022 . . . . . 51195 1 46 . 1 1 80 80 LEU H H 1 0.01229 . . 0.001208 . . . . . 51195 1 47 . 1 1 87 87 ALA H H 1 0.01429 . . 0.0007063 . . . . . 51195 1 48 . 1 1 89 89 PHE H H 1 0.04372 . . 0.003774 . . . . . 51195 1 49 . 1 1 90 90 LEU H H 1 0.0001463 . . 0.000008635 . . . . . 51195 1 50 . 1 1 91 91 SER H H 1 0.002755 . . 0.00007932 . . . . . 51195 1 51 . 1 1 93 93 SER H H 1 0.04222 . . 0.005267 . . . . . 51195 1 52 . 1 1 97 97 ALA H H 1 0.0002901 . . 0.000005862 . . . . . 51195 1 53 . 1 1 98 98 LEU H H 1 0.0001554 . . 0.000002248 . . . . . 51195 1 54 . 1 1 99 99 LYS H H 1 0.007493 . . 0.0002506 . . . . . 51195 1 55 . 1 1 100 100 LEU H H 1 0.03507 . . 0.002094 . . . . . 51195 1 56 . 1 1 103 103 GLN H H 1 0.01721 . . 0.001843 . . . . . 51195 1 57 . 1 1 107 107 ALA H H 1 0.07266 . . 0.01188 . . . . . 51195 1 58 . 1 1 108 108 ASN H H 1 0.005992 . . 0.0005192 . . . . . 51195 1 59 . 1 1 110 110 VAL H H 1 0.1128 . . 0.02815 . . . . . 51195 1 60 . 1 1 111 111 ASP H H 1 0.06354 . . 0.01632 . . . . . 51195 1 61 . 1 1 112 112 MET H H 1 0.001044 . . 0.00003127 . . . . . 51195 1 62 . 1 1 113 113 VAL H H 1 0.002727 . . 0.00007834 . . . . . 51195 1 63 . 1 1 114 114 TRP H H 1 0.00007794 . . 0.000002279 . . . . . 51195 1 64 . 1 1 115 115 ILE H H 1 0.00006896 . . 0.000003688 . . . . . 51195 1 65 . 1 1 117 117 GLY H H 1 0.0007165 . . 0.00001011 . . . . . 51195 1 66 . 1 1 122 122 TYR H H 1 0.04123 . . 0.007698 . . . . . 51195 1 67 . 1 1 123 123 LYS H H 1 0.004491 . . 0.0002115 . . . . . 51195 1 68 . 1 1 124 124 GLU H H 1 0.04786 . . 0.01896 . . . . . 51195 1 69 . 1 1 125 125 ALA H H 1 0.01842 . . 0.0005937 . . . . . 51195 1 70 . 1 1 126 126 MET H H 1 0.006278 . . 0.0002123 . . . . . 51195 1 71 . 1 1 128 128 HIS H H 1 0.0001916 . . 0.000001935 . . . . . 51195 1 72 . 1 1 133 133 LYS H H 1 0.0001266 . . 0.00002721 . . . . . 51195 1 73 . 1 1 134 134 LEU H H 1 0.0002701 . . 0.000003897 . . . . . 51195 1 74 . 1 1 135 135 PHE H H 1 0.0002395 . . 0.000006437 . . . . . 51195 1 75 . 1 1 136 136 VAL H H 1 0.0003094 . . 0.000004385 . . . . . 51195 1 76 . 1 1 137 137 THR H H 1 0.0002932 . . 0.000006117 . . . . . 51195 1 77 . 1 1 138 138 ARG H H 1 0.0008223 . . 0.00002138 . . . . . 51195 1 78 . 1 1 139 139 ILE H H 1 0.0003775 . . 0.000007535 . . . . . 51195 1 79 . 1 1 140 140 MET H H 1 0.008654 . . 0.0007959 . . . . . 51195 1 80 . 1 1 141 141 GLN H H 1 0.01575 . . 0.0007425 . . . . . 51195 1 81 . 1 1 142 142 ASP H H 1 0.02548 . . 0.003227 . . . . . 51195 1 82 . 1 1 143 143 PHE H H 1 0.03638 . . 0.003312 . . . . . 51195 1 83 . 1 1 144 144 GLU H H 1 0.0008265 . . 0.00003109 . . . . . 51195 1 84 . 1 1 147 147 THR H H 1 0.06011 . . 0.009521 . . . . . 51195 1 85 . 1 1 149 149 PHE H H 1 0.01022 . . 0.0009145 . . . . . 51195 1 86 . 1 1 157 157 TYR H H 1 0.02262 . . 0.001254 . . . . . 51195 1 87 . 1 1 158 158 LYS H H 1 0.003891 . . 0.0001077 . . . . . 51195 1 88 . 1 1 160 160 LEU H H 1 0.001076 . . 0.00001671 . . . . . 51195 1 89 . 1 1 166 166 VAL H H 1 0.006746 . . 0.0005187 . . . . . 51195 1 90 . 1 1 171 171 GLN H H 1 0.05632 . . 0.01138 . . . . . 51195 1 91 . 1 1 173 173 GLU H H 1 0.02439 . . 0.002213 . . . . . 51195 1 92 . 1 1 174 174 LYS H H 1 0.002772 . . 0.0001215 . . . . . 51195 1 93 . 1 1 176 176 ILE H H 1 0.007372 . . 0.0002065 . . . . . 51195 1 94 . 1 1 177 177 LYS H H 1 0.0349 . . 0.006387 . . . . . 51195 1 95 . 1 1 178 178 TYR H H 1 0.001862 . . 0.00002943 . . . . . 51195 1 96 . 1 1 179 179 LYS H H 1 0.002233 . . 0.00005301 . . . . . 51195 1 97 . 1 1 180 180 PHE H H 1 0.002433 . . 0.00007302 . . . . . 51195 1 98 . 1 1 181 181 GLU H H 1 0.001195 . . 0.00002398 . . . . . 51195 1 99 . 1 1 182 182 VAL H H 1 0.0008696 . . 0.00001128 . . . . . 51195 1 100 . 1 1 183 183 TYR H H 1 0.000939 . . 0.00001528 . . . . . 51195 1 101 . 1 1 184 184 GLU H H 1 0.001449 . . 0.00002642 . . . . . 51195 1 102 . 1 1 185 185 LYS H H 1 0.0004022 . . 0.00001312 . . . . . 51195 1 stop_ save_