data_1347 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine ; _BMRB_accession_number 1347 _BMRB_flat_file_name bmr1347.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 Birdsall B. . . 2 Tendler Saul J.B. . 3 Arnold J. R.P. . 4 Feeney J. . . 5 Griffin R. J. . 6 Carr Mark D. . 7 Thomas Janette A. . 8 Roberts G. C.K. . 9 Stevens M. F.G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 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 ; Birdsall, B., Tendler, Saul J. B., Arnold, J.R.P., Feeney, J., Griffin, R. J., Carr, Mark D., Thomas, Janette A., Roberts, G.C.K., Stevens, M. F. G., "NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine," Biochemistry 29 (41), 9660-9667 (1990). ; _Citation_title ; NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine ; _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 Birdsall B. . . 2 Tendler Saul J.B. . 3 Arnold J. R.P. . 4 Feeney J. . . 5 Griffin R. J. . 6 Carr Mark D. . 7 Thomas Janette A. . 8 Roberts G. C.K. . 9 Stevens M. F.G. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 29 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9660 _Page_last 9667 _Year 1990 _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 158 _Mol_residue_sequence ; XXFLWXXXXXXXXXXXXHLX WHLXXXLHYFXXXTXXXXXX XXXXXYXXFXXXXLXXXXXX VLXHXXXYXXXXXXXXHXXX XXFXYXXXHXXXXXXIXXXX XIFXXFXXXVXXLXVTXLXX XFXXXXXMXXLXWXXFXKXX XXXXXXXXXXXXHXYXXW ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 PHE 4 LEU 5 TRP 6 X 7 X 8 X 9 X 10 X 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 HIS 19 LEU 20 X 21 TRP 22 HIS 23 LEU 24 X 25 X 26 X 27 LEU 28 HIS 29 TYR 30 PHE 31 X 32 X 33 X 34 THR 35 X 36 X 37 X 38 X 39 X 40 X 41 X 42 X 43 X 44 X 45 X 46 TYR 47 X 48 X 49 PHE 50 X 51 X 52 X 53 X 54 LEU 55 X 56 X 57 X 58 X 59 X 60 X 61 VAL 62 LEU 63 X 64 HIS 65 X 66 X 67 X 68 TYR 69 X 70 X 71 X 72 X 73 X 74 X 75 X 76 X 77 HIS 78 X 79 X 80 X 81 X 82 X 83 PHE 84 X 85 TYR 86 X 87 X 88 X 89 HIS 90 X 91 X 92 X 93 X 94 X 95 X 96 ILE 97 X 98 X 99 X 100 X 101 X 102 ILE 103 PHE 104 X 105 X 106 PHE 107 X 108 X 109 X 110 VAL 111 X 112 X 113 LEU 114 X 115 VAL 116 THR 117 X 118 LEU 119 X 120 X 121 X 122 PHE 123 X 124 X 125 X 126 X 127 X 128 MET 129 X 130 X 131 LEU 132 X 133 TRP 134 X 135 X 136 PHE 137 X 138 LYS 139 X 140 X 141 X 142 X 143 X 144 X 145 X 146 X 147 X 148 X 149 X 150 X 151 X 152 X 153 HIS 154 X 155 TYR 156 X 157 X 158 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2008-08-19 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 . 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 p-dioxane H . . ppm 0 . . . . . $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 . 3 PHE HD1 H 3.03 . 1 2 . 3 PHE HD2 H 3.03 . 1 3 . 3 PHE HE1 H 3.29 . 1 4 . 3 PHE HE2 H 3.29 . 1 5 . 3 PHE HZ H 3.71 . 1 6 . 5 TRP HE3 H 3.46 . 1 7 . 5 TRP HZ2 H 2.64 . 1 8 . 5 TRP HZ3 H 2.97 . 1 9 . 5 TRP HH2 H 2.88 . 1 10 . 21 TRP HE3 H 2.33 . 1 11 . 21 TRP HZ2 H 3.18 . 1 12 . 21 TRP HZ3 H 2.83 . 1 13 . 21 TRP HH2 H 3.66 . 1 14 . 29 TYR HD1 H 3.14 . 1 15 . 29 TYR HD2 H 3.14 . 1 16 . 29 TYR HE1 H 3.03 . 1 17 . 29 TYR HE2 H 3.03 . 1 18 . 30 PHE HD1 H 3.15 . 1 19 . 30 PHE HD2 H 3.15 . 1 20 . 30 PHE HE1 H 3.31 . 1 21 . 30 PHE HE2 H 3.31 . 1 22 . 30 PHE HZ H 3.44 . 1 23 . 46 TYR HD1 H 3.25 . 1 24 . 46 TYR HD2 H 3.25 . 1 25 . 49 PHE HD1 H 3.46 . 1 26 . 49 PHE HD2 H 3.46 . 1 27 . 49 PHE HZ H 3.62 . 1 28 . 68 TYR HD1 H 3.15 . 1 29 . 68 TYR HD2 H 3.15 . 1 30 . 68 TYR HE1 H 2.92 . 1 31 . 68 TYR HE2 H 2.92 . 1 32 . 85 TYR HD1 H 3.23 . 1 33 . 85 TYR HD2 H 3.23 . 1 34 . 85 TYR HE1 H 2.8 . 1 35 . 85 TYR HE2 H 2.8 . 1 36 . 103 PHE HD1 H 2.02 . 1 37 . 103 PHE HD2 H 2.02 . 1 38 . 103 PHE HE1 H 3.26 . 1 39 . 103 PHE HE2 H 3.26 . 1 40 . 103 PHE HZ H 3.56 . 1 41 . 106 PHE HD1 H 3.85 . 1 42 . 106 PHE HD2 H 3.85 . 1 43 . 106 PHE HE1 H 3.03 . 1 44 . 106 PHE HE2 H 3.03 . 1 45 . 106 PHE HZ H 3.08 . 1 46 . 122 PHE HD1 H 3.73 . 1 47 . 122 PHE HD2 H 3.73 . 1 48 . 122 PHE HE1 H 3.38 . 1 49 . 122 PHE HE2 H 3.38 . 1 50 . 122 PHE HZ H 3.22 . 1 51 . 133 TRP HE3 H 1.91 . 1 52 . 133 TRP HZ2 H 3.86 . 1 53 . 133 TRP HZ3 H .78 . 1 54 . 133 TRP HH2 H 2.89 . 1 55 . 136 PHE HD1 H 3.22 . 1 56 . 136 PHE HD2 H 3.22 . 1 57 . 136 PHE HE1 H 3.13 . 1 58 . 136 PHE HE2 H 3.13 . 1 59 . 155 TYR HD1 H 2.79 . 1 60 . 155 TYR HD2 H 2.79 . 1 61 . 155 TYR HE1 H 2.96 . 1 62 . 155 TYR HE2 H 2.96 . 1 63 . 158 TRP HZ2 H 3.5 . 1 64 . 158 TRP HH2 H 3.43 . 1 stop_ save_