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_