data_3525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C NMR Determination of the Tautomeric and Ionization States of Folate in Its Complexes with Lactobacillus casei Dihydrofolate Reductase ; _BMRB_accession_number 3525 _BMRB_flat_file_name bmr3525.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheung H. T.A. . 2 Birdsall B. . . 3 Frenkiel Thomas A. . 4 Chau D. D. . 5 Feeney J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; 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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheung H. T.A. . 2 Birdsall B. . . 3 Frenkiel Thomas A. . 4 Chau D. D. . 5 Feeney J. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 32 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6846 _Page_last 6854 _Year 1993 _Details . save_ ################################## # Molecular system description # ################################## save_system_dihydrofolate_reductase _Saveframe_category molecular_system _Mol_system_name 'dihydrofolate reductase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase' $dihydrofolate_reductase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_dihydrofolate_reductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dihydrofolate reductase' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 PHE 4 LEU 5 TRP 6 ALA 7 GLN 8 ASP 9 ARG 10 ASP 11 GLY 12 LEU 13 ILE 14 GLY 15 LYS 16 ASP 17 GLY 18 HIS 19 LEU 20 PRO 21 TRP 22 HIS 23 LEU 24 PRO 25 ASP 26 ASP 27 LEU 28 HIS 29 TYR 30 PHE 31 ARG 32 ALA 33 GLN 34 THR 35 VAL 36 GLY 37 LYS 38 ILE 39 MET 40 VAL 41 VAL 42 GLY 43 ARG 44 ARG 45 THR 46 TYR 47 GLU 48 SER 49 PHE 50 PRO 51 LYS 52 ARG 53 PRO 54 LEU 55 PRO 56 GLU 57 ARG 58 THR 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 HIS 65 GLN 66 GLU 67 ASP 68 TYR 69 GLN 70 ALA 71 GLN 72 GLY 73 ALA 74 VAL 75 VAL 76 VAL 77 HIS 78 ASP 79 VAL 80 ALA 81 ALA 82 VAL 83 PHE 84 ALA 85 TYR 86 ALA 87 LYS 88 GLN 89 HIS 90 PRO 91 ASP 92 GLN 93 GLU 94 LEU 95 VAL 96 ILE 97 ALA 98 GLY 99 GLY 100 ALA 101 GLN 102 ILE 103 PHE 104 THR 105 ALA 106 PHE 107 LYS 108 ASP 109 ASP 110 VAL 111 ASP 112 THR 113 LEU 114 LEU 115 VAL 116 THR 117 ARG 118 LEU 119 ALA 120 GLY 121 SER 122 PHE 123 GLU 124 GLY 125 ASP 126 THR 127 LYS 128 MET 129 ILE 130 PRO 131 LEU 132 ASN 133 TRP 134 ASP 135 ASP 136 PHE 137 THR 138 LYS 139 VAL 140 SER 141 SER 142 ARG 143 THR 144 VAL 145 GLU 146 ASP 147 THR 148 ASN 149 PRO 150 ALA 151 LEU 152 THR 153 HIS 154 THR 155 TYR 156 GLU 157 VAL 158 TRP 159 GLN 160 LYS 161 LYS 162 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17125 DHFR 100.00 162 100.00 100.00 2.01e-114 BMRB 17310 DHFR 100.00 162 100.00 100.00 2.01e-114 BMRB 17311 DHFR 100.00 162 100.00 100.00 2.01e-114 BMRB 3524 "dihydrofolate reductase" 100.00 162 100.00 100.00 2.01e-114 BMRB 4262 "DIHYDROFOLATE REDUCTASE" 100.00 162 100.00 100.00 2.01e-114 PDB 1AO8 "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" 100.00 162 100.00 100.00 2.01e-114 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 2.01e-114 PDB 1DIS "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 2.01e-114 PDB 1DIU "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 2.01e-114 PDB 1LUD "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" 100.00 162 100.00 100.00 2.01e-114 PDB 2HM9 "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" 100.00 162 100.00 100.00 2.01e-114 PDB 2HQP "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" 100.00 162 100.00 100.00 2.01e-114 PDB 2L28 "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" 100.00 162 100.00 100.00 2.01e-114 PDB 2LF1 "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" 100.00 162 100.00 100.00 2.01e-114 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 2.16e-112 DBJ BAI41869 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 9.34e-113 EMBL CAR87293 "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 9.34e-113 EMBL CAR90253 "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" 100.00 163 100.00 100.00 1.29e-114 EMBL CDN23977 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 1.29e-114 GB AAA25237 "dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 1.29e-114 GB AER64174 "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" 100.00 163 100.00 100.00 1.29e-114 GB AGP71178 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" 100.00 163 98.77 99.38 3.53e-113 GB AGP74091 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" 100.00 163 100.00 100.00 1.29e-114 GB EDY98474 "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" 100.00 163 98.77 99.38 3.53e-113 PRF 0309272A reductase,dihydrofolate 100.00 162 98.77 99.38 1.10e-112 PRF 1107232A reductase,dihydrofolate 100.00 163 100.00 100.00 1.29e-114 REF WP_005686414 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.77 99.38 3.53e-113 REF WP_005689288 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 1.29e-114 REF WP_014569635 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 9.34e-113 REF WP_033573062 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 9.76e-113 REF WP_047676754 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 4.54e-113 SP P00381 "RecName: Full=Dihydrofolate reductase" 100.00 163 100.00 100.00 1.29e-114 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $dihydrofolate_reductase . 1582 Bacteria . Lactobacillus casei stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $dihydrofolate_reductase 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . na temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details 'The chemical shift reference is not available at this time.' 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'dihydrofolate reductase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 6 ALA HA H 5.61 . 1 2 . 6 ALA HB H 1.52 . 1 3 . 21 TRP HE1 H 10.21 . 1 4 . 26 ASP H H 6.99 . 1 5 . 26 ASP HA H 5.35 . 1 6 . 26 ASP HB2 H 2.27 . 1 7 . 26 ASP HB3 H 2.27 . 1 8 . 27 LEU HA H 3.87 . 1 9 . 27 LEU HD2 H -.01 . 1 10 . 29 TYR HD1 H 6.8 . 1 11 . 29 TYR HD2 H 6.8 . 1 12 . 29 TYR HE1 H 6.7 . 1 13 . 29 TYR HE2 H 6.7 . 1 14 . 30 PHE H H 9.13 . 1 15 . 116 THR HB H 4.02 . 1 16 . 116 THR HG2 H .55 . 1 17 . 155 TYR HD1 H 6.52 . 1 18 . 155 TYR HD2 H 6.52 . 1 19 . 155 TYR HE1 H 6.59 . 1 20 . 155 TYR HE2 H 6.59 . 1 stop_ save_