data_1702 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Positioning of a Spin-Labeled Substrate Analogue into the Structure of delta5-3-Ketosteroid Isomerase by Combined Kinetic, Magnetic Resonance, and X-ray Diffraction Methods ; _BMRB_accession_number 1702 _BMRB_flat_file_name bmr1702.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 Kuliopulos Anthan . . 2 Westbrook Edwin M. . 3 Talalay Paul . . 4 Mildvan Albert S. . 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 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Kuliopulos, Anthan, Westbrook, Edwin M., Talalay, Paul, Mildvan, Albert S., "Positioning of a Spin-Labeled Substrate Analogue into the Structure of delta5-3-Ketosteroid Isomerase by Combined Kinetic, Magnetic Resonance, and X-ray Diffraction Methods," Biochemistry 26, 3927-3937 (1987). ; _Citation_title ; Positioning of a Spin-Labeled Substrate Analogue into the Structure of delta5-3-Ketosteroid Isomerase by Combined Kinetic, Magnetic Resonance, and X-ray Diffraction Methods ; _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 Kuliopulos Anthan . . 2 Westbrook Edwin M. . 3 Talalay Paul . . 4 Mildvan Albert S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 26 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3927 _Page_last 3937 _Year 1987 _Details . save_ ################################## # Molecular system description # ################################## save_system_delta5-3-ketosteroid_isomerase _Saveframe_category molecular_system _Mol_system_name 'delta5-3-ketosteroid isomerase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'delta5-3-ketosteroid isomerase' $delta5-3-ketosteroid_isomerase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_delta5-3-ketosteroid_isomerase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'delta5-3-ketosteroid isomerase' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MNTPEHMTAVVQRYVAALNA GNLNGIVALFADNATVEDPV GSEPRSGTAAIREFYANSLK LPLAVELTQEVRAVANQAAF AFTVSFEYQGRKTVVAPIDH FRFNGAGKVVSMRALFGEKN IHAGA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 THR 4 PRO 5 GLU 6 HIS 7 MET 8 THR 9 ALA 10 VAL 11 VAL 12 GLN 13 ARG 14 TYR 15 VAL 16 ALA 17 ALA 18 LEU 19 ASN 20 ALA 21 GLY 22 ASN 23 LEU 24 ASN 25 GLY 26 ILE 27 VAL 28 ALA 29 LEU 30 PHE 31 ALA 32 ASP 33 ASN 34 ALA 35 THR 36 VAL 37 GLU 38 ASP 39 PRO 40 VAL 41 GLY 42 SER 43 GLU 44 PRO 45 ARG 46 SER 47 GLY 48 THR 49 ALA 50 ALA 51 ILE 52 ARG 53 GLU 54 PHE 55 TYR 56 ALA 57 ASN 58 SER 59 LEU 60 LYS 61 LEU 62 PRO 63 LEU 64 ALA 65 VAL 66 GLU 67 LEU 68 THR 69 GLN 70 GLU 71 VAL 72 ARG 73 ALA 74 VAL 75 ALA 76 ASN 77 GLN 78 ALA 79 ALA 80 PHE 81 ALA 82 PHE 83 THR 84 VAL 85 SER 86 PHE 87 GLU 88 TYR 89 GLN 90 GLY 91 ARG 92 LYS 93 THR 94 VAL 95 VAL 96 ALA 97 PRO 98 ILE 99 ASP 100 HIS 101 PHE 102 ARG 103 PHE 104 ASN 105 GLY 106 ALA 107 GLY 108 LYS 109 VAL 110 VAL 111 SER 112 MET 113 ARG 114 ALA 115 LEU 116 PHE 117 GLY 118 GLU 119 LYS 120 ASN 121 ILE 122 HIS 123 ALA 124 GLY 125 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2005-12-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $delta5-3-ketosteroid_isomerase . . . . . . 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 $delta5-3-ketosteroid_isomerase '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_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . na temperature 297 . 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 DSS H . . ppm 0 . . . . . 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 'delta5-3-ketosteroid isomerase' _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 . 1 MET HE H 1.99 . 1 2 . 6 HIS HE1 H 8.44 . 1 3 . 11 VAL HG1 H -.52 . 1 4 . 11 VAL HG2 H -.39 . 1 5 . 14 TYR HE1 H 6.47 . 1 6 . 14 TYR HE2 H 6.47 . 1 7 . 39 PRO HB2 H 2.29 . 1 8 . 39 PRO HB3 H 2.29 . 1 9 . 39 PRO HG2 H 2.29 . 1 10 . 39 PRO HG3 H 2.29 . 1 11 . 55 TYR HE1 H 6.47 . 1 12 . 55 TYR HE2 H 6.47 . 1 13 . 84 VAL HG1 H .47 . 1 14 . 84 VAL HG2 H .47 . 1 15 . 88 TYR HE1 H 6.38 . 1 16 . 88 TYR HE2 H 6.38 . 1 17 . 100 HIS HE1 H 7.34 . 1 18 . 122 HIS HE1 H 7.67 . 1 19 . 125 ALA HA H 4.16 . 1 20 . 125 ALA HB H 1.35 . 1 stop_ save_