data_3524 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3524 _Entry.Title ; 13C NMR Determination of the Tautomeric and Ionization States of Folate in Its Complexes with Lactobacillus casei Dihydrofolate Reductase ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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. Cheung . T.A. . 3524 2 B. Birdsall . . . 3524 3 Thomas Frenkiel . A. . 3524 4 D. Chau . D. . 3524 5 J. Feeney . . . 3524 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3524 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 26 3524 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 5 . . 2010-06-17 . revision BMRB 'Complete natural source information' 3524 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3524 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 3524 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3524 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3524 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3524 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Cheung, H. T. A., Birdsall, B., Frenkiel, Thomas A., Chau, D.D., Feeney, J., "13C NMR Determination of the Tautomeric and Ionization States of Folate in Its Complexes with Lactobacillus casei Dihydrofolate Reductase," Biochemistry 32 (27), 6846-6854 (1993). ; _Citation.Title ; 13C NMR Determination of the Tautomeric and Ionization States of Folate in Its Complexes with Lactobacillus casei Dihydrofolate Reductase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 27 _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 6846 _Citation.Page_last 6854 _Citation.Year 1993 _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. Cheung . T.A. . 3524 1 2 B. Birdsall . . . 3524 1 3 Thomas Frenkiel . A. . 3524 1 4 D. Chau . D. . 3524 1 5 J. Feeney . . . 3524 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_dihydrofolate_reductase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_dihydrofolate_reductase _Assembly.Entry_ID 3524 _Assembly.ID 1 _Assembly.Name 'dihydrofolate reductase' _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 'dihydrofolate reductase' 1 $dihydrofolate_reductase . . . . . . . . . 3524 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'dihydrofolate reductase' system 3524 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dihydrofolate_reductase _Entity.Sf_category entity _Entity.Sf_framecode dihydrofolate_reductase _Entity.Entry_ID 3524 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'dihydrofolate reductase' _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 ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; _Entity.Polymer_seq_one_letter_code ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; _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 162 _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 1.5.1.3 _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 2015-11-25 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 no BMRB 17125 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 2 no BMRB 17310 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 3 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 4 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 5 no BMRB 4262 . "DIHYDROFOLATE REDUCTASE" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 6 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 7 no PDB 1BZF . "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 8 no PDB 1DIS . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 9 no PDB 1DIU . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 10 no PDB 1LUD . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 11 no PDB 2HM9 . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 12 no PDB 2HQP . "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 13 no PDB 2L28 . "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 14 no PDB 2LF1 . "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 3524 1 15 no PDB 3DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 162 98.15 99.38 2.28e-112 . . . . 3524 1 16 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 3524 1 17 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 3524 1 18 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 19 no EMBL CDN23977 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 20 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 21 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 22 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 3524 1 23 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 24 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 3524 1 25 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 1.16e-112 . . . . 3524 1 26 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 27 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 3524 1 28 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 29 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 3524 1 30 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 1.03e-112 . . . . 3524 1 31 no REF WP_047676754 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 4.77e-113 . . . . 3524 1 32 no SP P00381 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 3524 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'dihydrofolate reductase' common 3524 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 . THR . 3524 1 2 . ALA . 3524 1 3 . PHE . 3524 1 4 . LEU . 3524 1 5 . TRP . 3524 1 6 . ALA . 3524 1 7 . GLN . 3524 1 8 . ASP . 3524 1 9 . ARG . 3524 1 10 . ASP . 3524 1 11 . GLY . 3524 1 12 . LEU . 3524 1 13 . ILE . 3524 1 14 . GLY . 3524 1 15 . LYS . 3524 1 16 . ASP . 3524 1 17 . GLY . 3524 1 18 . HIS . 3524 1 19 . LEU . 3524 1 20 . PRO . 3524 1 21 . TRP . 3524 1 22 . HIS . 3524 1 23 . LEU . 3524 1 24 . PRO . 3524 1 25 . ASP . 3524 1 26 . ASP . 3524 1 27 . LEU . 3524 1 28 . HIS . 3524 1 29 . TYR . 3524 1 30 . PHE . 3524 1 31 . ARG . 3524 1 32 . ALA . 3524 1 33 . GLN . 3524 1 34 . THR . 3524 1 35 . VAL . 3524 1 36 . GLY . 3524 1 37 . LYS . 3524 1 38 . ILE . 3524 1 39 . MET . 3524 1 40 . VAL . 3524 1 41 . VAL . 3524 1 42 . GLY . 3524 1 43 . ARG . 3524 1 44 . ARG . 3524 1 45 . THR . 3524 1 46 . TYR . 3524 1 47 . GLU . 3524 1 48 . SER . 3524 1 49 . PHE . 3524 1 50 . PRO . 3524 1 51 . LYS . 3524 1 52 . ARG . 3524 1 53 . PRO . 3524 1 54 . LEU . 3524 1 55 . PRO . 3524 1 56 . GLU . 3524 1 57 . ARG . 3524 1 58 . THR . 3524 1 59 . ASN . 3524 1 60 . VAL . 3524 1 61 . VAL . 3524 1 62 . LEU . 3524 1 63 . THR . 3524 1 64 . HIS . 3524 1 65 . GLN . 3524 1 66 . GLU . 3524 1 67 . ASP . 3524 1 68 . TYR . 3524 1 69 . GLN . 3524 1 70 . ALA . 3524 1 71 . GLN . 3524 1 72 . GLY . 3524 1 73 . ALA . 3524 1 74 . VAL . 3524 1 75 . VAL . 3524 1 76 . VAL . 3524 1 77 . HIS . 3524 1 78 . ASP . 3524 1 79 . VAL . 3524 1 80 . ALA . 3524 1 81 . ALA . 3524 1 82 . VAL . 3524 1 83 . PHE . 3524 1 84 . ALA . 3524 1 85 . TYR . 3524 1 86 . ALA . 3524 1 87 . LYS . 3524 1 88 . GLN . 3524 1 89 . HIS . 3524 1 90 . PRO . 3524 1 91 . ASP . 3524 1 92 . GLN . 3524 1 93 . GLU . 3524 1 94 . LEU . 3524 1 95 . VAL . 3524 1 96 . ILE . 3524 1 97 . ALA . 3524 1 98 . GLY . 3524 1 99 . GLY . 3524 1 100 . ALA . 3524 1 101 . GLN . 3524 1 102 . ILE . 3524 1 103 . PHE . 3524 1 104 . THR . 3524 1 105 . ALA . 3524 1 106 . PHE . 3524 1 107 . LYS . 3524 1 108 . ASP . 3524 1 109 . ASP . 3524 1 110 . VAL . 3524 1 111 . ASP . 3524 1 112 . THR . 3524 1 113 . LEU . 3524 1 114 . LEU . 3524 1 115 . VAL . 3524 1 116 . THR . 3524 1 117 . ARG . 3524 1 118 . LEU . 3524 1 119 . ALA . 3524 1 120 . GLY . 3524 1 121 . SER . 3524 1 122 . PHE . 3524 1 123 . GLU . 3524 1 124 . GLY . 3524 1 125 . ASP . 3524 1 126 . THR . 3524 1 127 . LYS . 3524 1 128 . MET . 3524 1 129 . ILE . 3524 1 130 . PRO . 3524 1 131 . LEU . 3524 1 132 . ASN . 3524 1 133 . TRP . 3524 1 134 . ASP . 3524 1 135 . ASP . 3524 1 136 . PHE . 3524 1 137 . THR . 3524 1 138 . LYS . 3524 1 139 . VAL . 3524 1 140 . SER . 3524 1 141 . SER . 3524 1 142 . ARG . 3524 1 143 . THR . 3524 1 144 . VAL . 3524 1 145 . GLU . 3524 1 146 . ASP . 3524 1 147 . THR . 3524 1 148 . ASN . 3524 1 149 . PRO . 3524 1 150 . ALA . 3524 1 151 . LEU . 3524 1 152 . THR . 3524 1 153 . HIS . 3524 1 154 . THR . 3524 1 155 . TYR . 3524 1 156 . GLU . 3524 1 157 . VAL . 3524 1 158 . TRP . 3524 1 159 . GLN . 3524 1 160 . LYS . 3524 1 161 . LYS . 3524 1 162 . ALA . 3524 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 . THR 1 1 3524 1 . ALA 2 2 3524 1 . PHE 3 3 3524 1 . LEU 4 4 3524 1 . TRP 5 5 3524 1 . ALA 6 6 3524 1 . GLN 7 7 3524 1 . ASP 8 8 3524 1 . ARG 9 9 3524 1 . ASP 10 10 3524 1 . GLY 11 11 3524 1 . LEU 12 12 3524 1 . ILE 13 13 3524 1 . GLY 14 14 3524 1 . LYS 15 15 3524 1 . ASP 16 16 3524 1 . GLY 17 17 3524 1 . HIS 18 18 3524 1 . LEU 19 19 3524 1 . PRO 20 20 3524 1 . TRP 21 21 3524 1 . HIS 22 22 3524 1 . LEU 23 23 3524 1 . PRO 24 24 3524 1 . ASP 25 25 3524 1 . ASP 26 26 3524 1 . LEU 27 27 3524 1 . HIS 28 28 3524 1 . TYR 29 29 3524 1 . PHE 30 30 3524 1 . ARG 31 31 3524 1 . ALA 32 32 3524 1 . GLN 33 33 3524 1 . THR 34 34 3524 1 . VAL 35 35 3524 1 . GLY 36 36 3524 1 . LYS 37 37 3524 1 . ILE 38 38 3524 1 . MET 39 39 3524 1 . VAL 40 40 3524 1 . VAL 41 41 3524 1 . GLY 42 42 3524 1 . ARG 43 43 3524 1 . ARG 44 44 3524 1 . THR 45 45 3524 1 . TYR 46 46 3524 1 . GLU 47 47 3524 1 . SER 48 48 3524 1 . PHE 49 49 3524 1 . PRO 50 50 3524 1 . LYS 51 51 3524 1 . ARG 52 52 3524 1 . PRO 53 53 3524 1 . LEU 54 54 3524 1 . PRO 55 55 3524 1 . GLU 56 56 3524 1 . ARG 57 57 3524 1 . THR 58 58 3524 1 . ASN 59 59 3524 1 . VAL 60 60 3524 1 . VAL 61 61 3524 1 . LEU 62 62 3524 1 . THR 63 63 3524 1 . HIS 64 64 3524 1 . GLN 65 65 3524 1 . GLU 66 66 3524 1 . ASP 67 67 3524 1 . TYR 68 68 3524 1 . GLN 69 69 3524 1 . ALA 70 70 3524 1 . GLN 71 71 3524 1 . GLY 72 72 3524 1 . ALA 73 73 3524 1 . VAL 74 74 3524 1 . VAL 75 75 3524 1 . VAL 76 76 3524 1 . HIS 77 77 3524 1 . ASP 78 78 3524 1 . VAL 79 79 3524 1 . ALA 80 80 3524 1 . ALA 81 81 3524 1 . VAL 82 82 3524 1 . PHE 83 83 3524 1 . ALA 84 84 3524 1 . TYR 85 85 3524 1 . ALA 86 86 3524 1 . LYS 87 87 3524 1 . GLN 88 88 3524 1 . HIS 89 89 3524 1 . PRO 90 90 3524 1 . ASP 91 91 3524 1 . GLN 92 92 3524 1 . GLU 93 93 3524 1 . LEU 94 94 3524 1 . VAL 95 95 3524 1 . ILE 96 96 3524 1 . ALA 97 97 3524 1 . GLY 98 98 3524 1 . GLY 99 99 3524 1 . ALA 100 100 3524 1 . GLN 101 101 3524 1 . ILE 102 102 3524 1 . PHE 103 103 3524 1 . THR 104 104 3524 1 . ALA 105 105 3524 1 . PHE 106 106 3524 1 . LYS 107 107 3524 1 . ASP 108 108 3524 1 . ASP 109 109 3524 1 . VAL 110 110 3524 1 . ASP 111 111 3524 1 . THR 112 112 3524 1 . LEU 113 113 3524 1 . LEU 114 114 3524 1 . VAL 115 115 3524 1 . THR 116 116 3524 1 . ARG 117 117 3524 1 . LEU 118 118 3524 1 . ALA 119 119 3524 1 . GLY 120 120 3524 1 . SER 121 121 3524 1 . PHE 122 122 3524 1 . GLU 123 123 3524 1 . GLY 124 124 3524 1 . ASP 125 125 3524 1 . THR 126 126 3524 1 . LYS 127 127 3524 1 . MET 128 128 3524 1 . ILE 129 129 3524 1 . PRO 130 130 3524 1 . LEU 131 131 3524 1 . ASN 132 132 3524 1 . TRP 133 133 3524 1 . ASP 134 134 3524 1 . ASP 135 135 3524 1 . PHE 136 136 3524 1 . THR 137 137 3524 1 . LYS 138 138 3524 1 . VAL 139 139 3524 1 . SER 140 140 3524 1 . SER 141 141 3524 1 . ARG 142 142 3524 1 . THR 143 143 3524 1 . VAL 144 144 3524 1 . GLU 145 145 3524 1 . ASP 146 146 3524 1 . THR 147 147 3524 1 . ASN 148 148 3524 1 . PRO 149 149 3524 1 . ALA 150 150 3524 1 . LEU 151 151 3524 1 . THR 152 152 3524 1 . HIS 153 153 3524 1 . THR 154 154 3524 1 . TYR 155 155 3524 1 . GLU 156 156 3524 1 . VAL 157 157 3524 1 . TRP 158 158 3524 1 . GLN 159 159 3524 1 . LYS 160 160 3524 1 . LYS 161 161 3524 1 . ALA 162 162 3524 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 3524 _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 $dihydrofolate_reductase . 1582 organism . 'Lactobacillus casei' . . . Bacteria . Lactobacillus casei . . . . . . . . . . . . . . . . . . . . . 3524 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 3524 _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 $dihydrofolate_reductase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3524 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3524 _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 3524 _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 5.3 . na 3524 1 temperature 308 . K 3524 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 3524 _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 3524 _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' . . 3524 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 3524 _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 . . . . . . . . . . . . . . . . 3524 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 3524 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shift reference is not available at this time.' 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 . . . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 3524 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 3524 _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 . 3524 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 6 6 ALA HA H 1 5.61 . . 1 . . . . . . . . 3524 1 2 . 1 1 6 6 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 3524 1 3 . 1 1 6 6 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 3524 1 4 . 1 1 6 6 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 3524 1 5 . 1 1 21 21 TRP HE1 H 1 10.13 . . 1 . . . . . . . . 3524 1 6 . 1 1 26 26 ASP H H 1 7 . . 1 . . . . . . . . 3524 1 7 . 1 1 26 26 ASP HA H 1 5.39 . . 1 . . . . . . . . 3524 1 8 . 1 1 26 26 ASP HB2 H 1 2.27 . . 1 . . . . . . . . 3524 1 9 . 1 1 26 26 ASP HB3 H 1 2.27 . . 1 . . . . . . . . 3524 1 10 . 1 1 27 27 LEU HA H 1 3.9 . . 1 . . . . . . . . 3524 1 11 . 1 1 27 27 LEU HD21 H 1 -.09 . . 1 . . . . . . . . 3524 1 12 . 1 1 27 27 LEU HD22 H 1 -.09 . . 1 . . . . . . . . 3524 1 13 . 1 1 27 27 LEU HD23 H 1 -.09 . . 1 . . . . . . . . 3524 1 14 . 1 1 29 29 TYR HD1 H 1 6.81 . . 1 . . . . . . . . 3524 1 15 . 1 1 29 29 TYR HD2 H 1 6.81 . . 1 . . . . . . . . 3524 1 16 . 1 1 29 29 TYR HE1 H 1 6.7 . . 1 . . . . . . . . 3524 1 17 . 1 1 29 29 TYR HE2 H 1 6.7 . . 1 . . . . . . . . 3524 1 18 . 1 1 30 30 PHE H H 1 9.09 . . 1 . . . . . . . . 3524 1 19 . 1 1 116 116 THR HB H 1 3.98 . . 1 . . . . . . . . 3524 1 20 . 1 1 116 116 THR HG21 H 1 .55 . . 1 . . . . . . . . 3524 1 21 . 1 1 116 116 THR HG22 H 1 .55 . . 1 . . . . . . . . 3524 1 22 . 1 1 116 116 THR HG23 H 1 .55 . . 1 . . . . . . . . 3524 1 23 . 1 1 155 155 TYR HD1 H 1 6.54 . . 1 . . . . . . . . 3524 1 24 . 1 1 155 155 TYR HD2 H 1 6.54 . . 1 . . . . . . . . 3524 1 25 . 1 1 155 155 TYR HE1 H 1 6.54 . . 1 . . . . . . . . 3524 1 26 . 1 1 155 155 TYR HE2 H 1 6.54 . . 1 . . . . . . . . 3524 1 stop_ save_