data_1567 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Evidence for Two Interconverting Protein Isomers in the Methotrexate Complex of Dihydrofolate Reductase from Escherichia coli ; _BMRB_accession_number 1567 _BMRB_flat_file_name bmr1567.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _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 Falzone Christopher J. . 2 Wright Peter E. . 3 Benkovic Stephen J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 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 ; Falzone, Christopher J., Wright, Peter E., Benkovic, Stephen J., "Evidence for Two Interconverting Protein Isomers in the Methotrexate Complex of Dihydrofolate Reductase from Escherichia coli," Biochemistry 30, 2184-2191 (1991). ; _Citation_title ; Evidence for Two Interconverting Protein Isomers in the Methotrexate Complex of Dihydrofolate Reductase from Escherichia coli ; _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 Falzone Christopher J. . 2 Wright Peter E. . 3 Benkovic Stephen J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2184 _Page_last 2191 _Year 1991 _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 156 _Mol_residue_sequence ; XXSLIAALAVXXXXXXXXXX XWXLXXXLXWFXXXTXXXXX IXXXHXWXXXXXXLXXXXXX ILXXXXXXXXXVTWVVXVXX AIXXXXXXXXXXVIXXXXXY XXFXXXAXXLYLTHIXXXXX XXXHFXXYXXXXWXXXFXXX HXXXXXXXHXXXFXIL ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 SER 4 LEU 5 ILE 6 ALA 7 ALA 8 LEU 9 ALA 10 VAL 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 X 19 X 20 X 21 X 22 TRP 23 X 24 LEU 25 X 26 X 27 X 28 LEU 29 X 30 TRP 31 PHE 32 X 33 X 34 X 35 THR 36 X 37 X 38 X 39 X 40 X 41 ILE 42 X 43 X 44 X 45 HIS 46 X 47 TRP 48 X 49 X 50 X 51 X 52 X 53 X 54 LEU 55 X 56 X 57 X 58 X 59 X 60 X 61 ILE 62 LEU 63 X 64 X 65 X 66 X 67 X 68 X 69 X 70 X 71 X 72 VAL 73 THR 74 TRP 75 VAL 76 VAL 77 X 78 VAL 79 X 80 X 81 ALA 82 ILE 83 X 84 X 85 X 86 X 87 X 88 X 89 X 90 X 91 X 92 X 93 VAL 94 ILE 95 X 96 X 97 X 98 X 99 X 100 TYR 101 X 102 X 103 PHE 104 X 105 X 106 X 107 ALA 108 X 109 X 110 LEU 111 TYR 112 LEU 113 THR 114 HIS 115 ILE 116 X 117 X 118 X 119 X 120 X 121 X 122 X 123 X 124 HIS 125 PHE 126 X 127 X 128 TYR 129 X 130 X 131 X 132 X 133 TRP 134 X 135 X 136 X 137 PHE 138 X 139 X 140 X 141 HIS 142 X 143 X 144 X 145 X 146 X 147 X 148 X 149 HIS 150 X 151 X 152 X 153 PHE 154 X 155 ILE 156 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1230 "dihydrofolate reductase" 98.72 156 100.00 100.00 2.52e-01 BMRB 1566 "dihydrofolate reductase" 98.72 156 100.00 100.00 2.52e-01 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 E.coli 562 Bacteria . Escherichia coli 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 6.83 . na temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O/HDO H . . ppm 4.73 . . . . . $entry_citation $entry_citation 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 _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 . 5 ILE HB H 1.31 0.01 1 2 . 5 ILE HG12 H 2.24 0.01 2 3 . 5 ILE HG13 H 1.81 0.01 2 4 . 5 ILE HG2 H 1.06 0.01 1 5 . 5 ILE HD1 H .38 0.01 1 6 . 6 ALA HA H 4.9 0.01 1 7 . 6 ALA HB H .84 0.01 1 8 . 7 ALA HA H 4.9 0.01 1 9 . 7 ALA HB H 1.23 0.01 1 10 . 8 LEU HG H 1.44 0.01 1 11 . 8 LEU HD1 H .41 0.01 2 12 . 8 LEU HD2 H .59 0.01 2 13 . 9 ALA HA H 5.4 0.01 1 14 . 9 ALA HB H 1.57 0.01 1 15 . 10 VAL HB H 2.15 0.01 1 16 . 10 VAL HG1 H 1.07 0.01 2 17 . 10 VAL HG2 H 1.13 0.01 2 18 . 22 TRP HD1 H 6.94 0.01 1 19 . 22 TRP HE1 H 10.29 0.01 1 20 . 22 TRP HZ2 H 7.22 0.01 1 21 . 22 TRP HZ3 H 6.72 0.01 1 22 . 22 TRP HH2 H 6.92 0.01 1 23 . 28 LEU HG H 1.47 0.01 1 24 . 28 LEU HD1 H .19 0.01 2 25 . 28 LEU HD2 H .48 0.01 2 26 . 31 PHE HD1 H 6.92 0.01 1 27 . 31 PHE HD2 H 6.92 0.01 1 28 . 31 PHE HE1 H 7.27 0.01 1 29 . 31 PHE HE2 H 7.27 0.01 1 30 . 31 PHE HZ H 7.01 0.01 1 31 . 35 THR HB H 3.48 0.01 1 32 . 35 THR HG2 H .18 0.01 1 33 . 41 ILE HB H 1.19 0.01 1 34 . 41 ILE HG12 H .6 0.01 2 35 . 41 ILE HG13 H 1.34 0.01 2 36 . 41 ILE HG2 H .61 0.01 1 37 . 41 ILE HD1 H .47 0.01 1 38 . 45 HIS HD2 H 7.35 0.01 1 39 . 45 HIS HE1 H 8.28 0.01 1 40 . 47 TRP HD1 H 7.26 0.01 1 41 . 47 TRP HE1 H 10.23 0.01 1 42 . 47 TRP HE3 H 7.5 0.01 1 43 . 47 TRP HZ2 H 7.44 0.01 1 44 . 47 TRP HZ3 H 6.4 0.01 1 45 . 47 TRP HH2 H 6.56 0.01 1 46 . 54 LEU HG H 1.74 0.01 1 47 . 54 LEU HD1 H .61 0.01 2 48 . 54 LEU HD2 H .93 0.01 2 49 . 61 ILE HB H .86 0.01 1 50 . 61 ILE HG12 H .05 0.01 2 51 . 61 ILE HG13 H .26 0.01 2 52 . 61 ILE HG2 H .3 0.01 1 53 . 61 ILE HD1 H -.5 0.01 1 54 . 62 LEU HG H 1.48 0.01 1 55 . 62 LEU HD1 H .64 0.01 2 56 . 62 LEU HD2 H .83 0.01 2 57 . 72 VAL HB H 1.35 0.01 1 58 . 72 VAL HG1 H .45 0.01 2 59 . 72 VAL HG2 H .29 0.01 2 60 . 73 THR HB H 3.84 0.01 1 61 . 73 THR HG2 H 1.15 0.01 1 62 . 74 TRP HD1 H 7.24 0.01 1 63 . 74 TRP HE1 H 10.05 0.01 1 64 . 74 TRP HE3 H 7.57 0.01 1 65 . 74 TRP HZ2 H 7.02 0.01 1 66 . 74 TRP HZ3 H 6.99 0.01 1 67 . 74 TRP HH2 H 6.76 0.01 1 68 . 75 VAL HB H 2.28 0.01 1 69 . 75 VAL HG1 H .69 0.01 2 70 . 75 VAL HG2 H .79 0.01 2 71 . 78 VAL HB H 1.87 0.01 1 72 . 78 VAL HG1 H .47 0.01 2 73 . 78 VAL HG2 H .56 0.01 2 74 . 81 ALA HA H 4.01 0.01 1 75 . 81 ALA HB H 1.72 0.01 1 76 . 82 ILE HB H 1.97 0.01 1 77 . 82 ILE HG12 H 1.14 0.01 2 78 . 82 ILE HG13 H 2.14 0.01 2 79 . 82 ILE HG2 H .96 0.01 1 80 . 82 ILE HD1 H .99 0.01 1 81 . 93 VAL HB H 2.3 0.01 1 82 . 93 VAL HG1 H .22 0.01 2 83 . 93 VAL HG2 H .71 0.01 2 84 . 94 ILE HB H 2.72 0.01 1 85 . 94 ILE HG2 H .94 0.01 1 86 . 100 TYR HD1 H 7.06 0.01 1 87 . 100 TYR HD2 H 7.06 0.01 1 88 . 100 TYR HE1 H 7.18 0.01 1 89 . 100 TYR HE2 H 7.18 0.01 1 90 . 103 PHE HD1 H 7.59 0.01 1 91 . 103 PHE HD2 H 7.59 0.01 1 92 . 103 PHE HE1 H 7.14 0.01 1 93 . 103 PHE HE2 H 7.14 0.01 1 94 . 103 PHE HZ H 7.14 0.01 1 95 . 107 ALA HA H 4.66 0.01 1 96 . 107 ALA HB H 1.81 0.01 1 97 . 110 LEU HG H .75 0.01 1 98 . 110 LEU HD1 H .59 0.01 2 99 . 110 LEU HD2 H .75 0.01 2 100 . 111 TYR HD1 H 6.84 0.01 1 101 . 111 TYR HD2 H 6.84 0.01 1 102 . 111 TYR HE1 H 6.65 0.01 1 103 . 111 TYR HE2 H 6.65 0.01 1 104 . 112 LEU HG H 1.21 0.01 1 105 . 112 LEU HD1 H .12 0.01 2 106 . 112 LEU HD2 H .51 0.01 2 107 . 113 THR HB H 3.99 0.01 1 108 . 113 THR HG2 H .85 0.01 1 109 . 114 HIS HD2 H 6.75 0.01 1 110 . 114 HIS HE1 H 7.8 0.01 1 111 . 115 ILE HB H .99 0.01 1 112 . 115 ILE HG12 H 1.05 0.01 2 113 . 115 ILE HG13 H .06 0.01 2 114 . 115 ILE HG2 H .29 0.01 1 115 . 115 ILE HD1 H -.6 0.01 1 116 . 124 HIS HD2 H 7.41 0.01 1 117 . 124 HIS HE1 H 8.6 0.01 1 118 . 125 PHE HD1 H 7.12 0.01 1 119 . 125 PHE HD2 H 7.12 0.01 1 120 . 125 PHE HE1 H 6.23 0.01 1 121 . 125 PHE HE2 H 6.23 0.01 1 122 . 125 PHE HZ H 6.64 0.01 1 123 . 128 TYR HD1 H 6.87 0.01 1 124 . 128 TYR HD2 H 6.87 0.01 1 125 . 128 TYR HE1 H 6.44 0.01 1 126 . 128 TYR HE2 H 6.44 0.01 1 127 . 133 TRP HE3 H 6.94 0.01 1 128 . 133 TRP HZ2 H 7.35 0.01 1 129 . 133 TRP HZ3 H 6.59 0.01 1 130 . 133 TRP HH2 H 6.69 0.01 1 131 . 137 PHE HD1 H 7.3 0.01 3 132 . 137 PHE HD2 H 7.32 0.01 3 133 . 137 PHE HE1 H 7.44 0.01 3 134 . 137 PHE HE2 H 7.47 0.01 3 135 . 141 HIS HD2 H 6.34 0.01 1 136 . 141 HIS HE1 H 8.59 0.01 1 137 . 149 HIS HD2 H 7.23 0.01 1 138 . 149 HIS HE1 H 7.85 0.01 1 139 . 153 PHE HD1 H 6.76 0.01 3 140 . 153 PHE HD2 H 6.82 0.01 3 141 . 153 PHE HE1 H 6.96 0.01 3 142 . 153 PHE HE2 H 6.98 0.01 3 143 . 155 ILE HB H 1.72 0.01 1 144 . 155 ILE HG12 H .99 0.01 2 145 . 155 ILE HG13 H 1.95 0.01 2 146 . 155 ILE HG2 H .48 0.01 1 147 . 155 ILE HD1 H .69 0.01 1 148 . 156 LEU HG H 1.58 0.01 1 149 . 156 LEU HD1 H .68 0.01 2 150 . 156 LEU HD2 H .91 0.01 2 stop_ save_