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1buq

SOLUTION STRUCTURE OF DELTA-5-3-KETOSTEROID ISOMERASE COMPLEXED WITH THE STEROID 19-NORTESTOSTERONE-HEMISUCCINATE

Method: SOLUTION NMR Dmax: 62.8 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

PROTEIN (3-KETOSTEROID ISOMERASE-19-NORTESTOSTERONE-HEMISUCCINATE)

Comamonas testosteroni

UniProt P00947

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 1–125 Chain B； UniProt 1–125 Mutation：Y55F,Y88F NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER × 2 SOLUTION NMR NMR measurement conditions：pH 7.2；310 K；Ionic strength (raw mmCIF value) 30 mM；Pressure 1 Resolution not provided

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 1BUQ Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1ISK 3-OXO-DELTA5-STEROID ISOMERASE, NMR, 20 STRUCTURES Deposited 1997-03-12 Different mutation/modification Different ligand/ion Different experimental conditions Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；300 K
Resolution not provided
1OCV the F116W mutant structure of ketosteroid isomerase from Comamonas testosteroni Deposited 2003-02-11 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 2.00 Å R-free 0.282
1OCV the F116W mutant structure of ketosteroid isomerase from Comamonas testosteroni Deposited 2003-02-11 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 2.00 Å R-free 0.282
1OGZ Crystal Structure Of 5-3-Ketosteroid Isomerase Mutants P39A Complexed With Equilenin From Pseudomonas Testosteroni Deposited 2003-05-20 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7.00
Resolution 2.30 Å R-free 0.309
1OHP CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH 5ALPHA-ESTRAN-3,17-DIONE Deposited 2003-05-29 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：YES Mutation：YES ESR 5-ALPHA-ESTRAN-3,17-DIONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4K 24%, 0.2M AMMONIUM ACETATE, 0.1M SODIUM ACETATE PH 4.6
Resolution 1.53 Å R-free 0.229
1OHP CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH 5ALPHA-ESTRAN-3,17-DIONE Deposited 2003-05-29 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：YES Mutation：YES ESR 5-ALPHA-ESTRAN-3,17-DIONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4K 24%, 0.2M AMMONIUM ACETATE, 0.1M SODIUM ACETATE PH 4.6
Resolution 1.53 Å R-free 0.229
1OHS CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT Y14F/D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH ANDROSTANEDIONE Deposited 2003-05-30 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：YES Mutation：YES 5SD 5ALPHA-ANDROSTAN-3,17-DIONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4K 20% 0.2M AMMONIUM ACETATE, 0.1M SODIUM ACETATE PH 4.6
Resolution 1.70 Å R-free 0.249
1OHS CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT Y14F/D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH ANDROSTANEDIONE Deposited 2003-05-30 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：YES Mutation：YES 5SD 5ALPHA-ANDROSTAN-3,17-DIONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4K 20% 0.2M AMMONIUM ACETATE, 0.1M SODIUM ACETATE PH 4.6
Resolution 1.70 Å R-free 0.249
1QJG Crystal structure of delta5-3-ketosteroid isomerase from Pseudomonas testosteroni in complex with equilenin Deposited 1999-06-24 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：YES Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4000 25%, 0.1M SODIUM ACETATE, PH 4.6, 0.2M AMMONIUM SULFATE
Resolution 2.30 Å R-free 0.271
1QJG Crystal structure of delta5-3-ketosteroid isomerase from Pseudomonas testosteroni in complex with equilenin Deposited 1999-06-24 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：YES Mutation：YES EQU EQUILENIN × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4000 25%, 0.1M SODIUM ACETATE, PH 4.6, 0.2M AMMONIUM SULFATE
Resolution 2.30 Å R-free 0.271
1QJG Crystal structure of delta5-3-ketosteroid isomerase from Pseudomonas testosteroni in complex with equilenin Deposited 1999-06-24 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 1–125（125 aa）
Chain F 1–125（125 aa）
Mutation：YES Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；PEG 4000 25%, 0.1M SODIUM ACETATE, PH 4.6, 0.2M AMMONIUM SULFATE
Resolution 2.30 Å R-free 0.271
3M8C Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with Equilenin Bound Deposited 2010-03-17 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D99N Mutation：D99N GOL GLYCEROL × 2 SO4 SULFATE ION × 7 EQU EQUILENIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions sitting drop；pH 7.2；298 K；1.4 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, sitting drop, temperature 298K
Resolution 2.10 Å R-free 0.222
3M8C Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with Equilenin Bound Deposited 2010-03-17 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：D99N Mutation：D99N SO4 SULFATE ION × 6 EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions sitting drop；pH 7.2；298 K；1.4 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, sitting drop, temperature 298K
Resolution 2.10 Å R-free 0.222
3MHE Crystal Structure of Ketosteroid Isomerase P39A from Pseudomonas Testosteroni (tKSI) Deposited 2010-04-07 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：P39A Mutation：P39A SO4 SULFATE ION × 7 POL N-PROPANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；2.0 M ammonium sulfate, 5% propanol, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP
Resolution 1.72 Å R-free 0.233
3MKI Crystal Structure of Ketosteroid Isomerase D38ED99N from Pseudomonas Testosteroni (tKSI) Deposited 2010-04-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D38E, D99N Mutation：D38E, D99N SO4 SULFATE ION × 11 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP
Resolution 2.00 Å R-free 0.213
3MKI Crystal Structure of Ketosteroid Isomerase D38ED99N from Pseudomonas Testosteroni (tKSI) Deposited 2010-04-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：D38E, D99N Mutation：D38E, D99N SO4 SULFATE ION × 10 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP
Resolution 2.00 Å R-free 0.213
3MKI Crystal Structure of Ketosteroid Isomerase D38ED99N from Pseudomonas Testosteroni (tKSI) Deposited 2010-04-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：D38E, D99N Mutation：D38E, D99N Mutation：D38E, D99N Mutation：D38E, D99N SO4 SULFATE ION × 42 GOL GLYCEROL × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP
Resolution 2.00 Å R-free 0.213
3MYT Crystal structure of Ketosteroid Isomerase D38HD99N from Pseudomonas testosteroni (tKSI) Deposited 2010-05-11 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain C 1–125（125 aa）
Mutation：D38HD99N Mutation：D38HD99N SO4 SULFATE ION × 6 EQU EQUILENIN × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions sitting drop；pH 7.2；298 K；1.2 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2mM DTT, 1.8mM equilenin, pH 7.2, sitting drop, temperature 298K
Resolution 1.96 Å R-free 0.282
3MYT Crystal structure of Ketosteroid Isomerase D38HD99N from Pseudomonas testosteroni (tKSI) Deposited 2010-05-11 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：D38HD99N Mutation：D38HD99N SO4 SULFATE ION × 9 EQU EQUILENIN × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions sitting drop；pH 7.2；298 K；1.2 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2mM DTT, 1.8mM equilenin, pH 7.2, sitting drop, temperature 298K
Resolution 1.96 Å R-free 0.282
3MYT Crystal structure of Ketosteroid Isomerase D38HD99N from Pseudomonas testosteroni (tKSI) Deposited 2010-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：D38HD99N Mutation：D38HD99N Mutation：D38HD99N Mutation：D38HD99N SO4 SULFATE ION × 30 EQU EQUILENIN × 6 GOL GLYCEROL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions sitting drop；pH 7.2；298 K；1.2 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2mM DTT, 1.8mM equilenin, pH 7.2, sitting drop, temperature 298K
Resolution 1.96 Å R-free 0.282
3MYT Crystal structure of Ketosteroid Isomerase D38HD99N from Pseudomonas testosteroni (tKSI) Deposited 2010-05-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：D38HD99N Mutation：D38HD99N Mutation：D38HD99N Mutation：D38HD99N SO4 SULFATE ION × 15 EQU EQUILENIN × 3 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions sitting drop；pH 7.2；298 K；1.2 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2mM DTT, 1.8mM equilenin, pH 7.2, sitting drop, temperature 298K
Resolution 1.96 Å R-free 0.282
3NBR Crystal Structure of Ketosteroid Isomerase D38NP39GD99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound Deposited 2010-06-03 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Mutation：D38NP39GD99N SO4 SULFATE ION × 6 ASD 4-ANDROSTENE-3-17-DIONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K
Resolution 1.73 Å R-free 0.265
3NHX Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound Deposited 2010-06-14 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Mutation：D99N ASD 4-ANDROSTENE-3-17-DIONE × 2 SO4 SULFATE ION × 20 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；298 K；2 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.59 Å R-free 0.219
3NM2 Crystal Structure of Ketosteroid Isomerase D38EP39GV40GS42G from Pseudomonas Testosteroni (tKSI) Deposited 2010-06-21 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Not recorded SO4 SULFATE ION × 12 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.0 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 1 mM DTT, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.89 Å R-free 0.254
3NUV Crystal structure of ketosteroid isomerase D38ND99N from Pseudomonas testosteroni (tKSI) with 4-Androstene-3,17-dione Bound Deposited 2010-07-07 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D38N, D99N Mutation：D38N, D99N ASD 4-ANDROSTENE-3-17-DIONE × 2 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；298 K；1.8 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.76 Å R-free 0.198
3NUV Crystal structure of ketosteroid isomerase D38ND99N from Pseudomonas testosteroni (tKSI) with 4-Androstene-3,17-dione Bound Deposited 2010-07-07 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D38N, D99N Mutation：D38N, D99N ASD 4-ANDROSTENE-3-17-DIONE × 4 SO4 SULFATE ION × 10 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；298 K；1.8 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.76 Å R-free 0.198
3NXJ Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) Deposited 2010-07-13 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D99N Mutation：D99N SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；2.0 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.97 Å R-free 0.314
3NXJ Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) Deposited 2010-07-13 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D99N Mutation：D99N SO4 SULFATE ION × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；2.0 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.97 Å R-free 0.314
3OV4 Crystal Structure of Ketosteroid Isomerase P39GV40GS42G from Pseudomonas Testosteroni (tKSI) bound to Equilenin Deposited 2010-09-15 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：P39G V40G S42G Mutation：P39G V40G S42G SO4 SULFATE ION × 7 EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；10mg/ml protein, 1.8 M ammonium sulfate, 40mM potassium phosphate , 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.83 Å R-free 0.228
3OV4 Crystal Structure of Ketosteroid Isomerase P39GV40GS42G from Pseudomonas Testosteroni (tKSI) bound to Equilenin Deposited 2010-09-15 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：P39G V40G S42G Mutation：P39G V40G S42G SO4 SULFATE ION × 6 EQU EQUILENIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；10mg/ml protein, 1.8 M ammonium sulfate, 40mM potassium phosphate , 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.83 Å R-free 0.228
3T8U Crystal structure of ketosteroid isomerase Y14AY55FD99A from Pseudomonas testosteroni Deposited 2011-08-01 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：Y14A, Y55F, D99A Mutation：Y14A, Y55F, D99A SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；2.0 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.50 Å R-free 0.300
3T8U Crystal structure of ketosteroid isomerase Y14AY55FD99A from Pseudomonas testosteroni Deposited 2011-08-01 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：Y14A, Y55F, D99A Mutation：Y14A, Y55F, D99A SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；2.0 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.50 Å R-free 0.300
3UNL Crystal structure of ketosteroid isomerase F54G from Pseudomonas testosteroni Deposited 2011-11-15 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：F54G Mutation：F54G SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.4 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.52 Å R-free 0.268
3UNL Crystal structure of ketosteroid isomerase F54G from Pseudomonas testosteroni Deposited 2011-11-15 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain D 1–125（125 aa）
Mutation：F54G Mutation：F54G SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.4 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.52 Å R-free 0.268
4L7K Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) Deposited 2013-06-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Chain B 1–125（125 aa）
Mutation：D38E Mutation：D38E GOL GLYCEROL × 1 SO4 SULFATE ION × 11 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.354
4L7K Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) Deposited 2013-06-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–125（125 aa）
Chain J 1–125（125 aa）
Mutation：D38E Mutation：D38E GOL GLYCEROL × 1 SO4 SULFATE ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.354
4L7K Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) Deposited 2013-06-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 1–125（125 aa）
Chain I 1–125（125 aa）
Mutation：D38E Mutation：D38E GOL GLYCEROL × 1 SO4 SULFATE ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.354
4L7K Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) Deposited 2013-06-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 1–125（125 aa）
Chain G 1–125（125 aa）
Mutation：D38E Mutation：D38E GOL GLYCEROL × 1 SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.354
4L7K Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) Deposited 2013-06-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain F 1–125（125 aa）
Chain K 1–125（125 aa）
Mutation：D38E Mutation：D38E GOL GLYCEROL × 1 SO4 SULFATE ION × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.354
4L7K Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) Deposited 2013-06-14 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain H 1–125（125 aa）
Chain O 1–125（125 aa）
Mutation：D38E Mutation：D38E SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.354
5DRE Crystal Structure of Ketosteroid Isomerase D38GP39GD99N mutant from Pseudomonas Testosteroni (tKSI) Deposited 2015-09-15 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Mutation：D38G, P39G, D99N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；Potassium Phosphate 40 mM, Ammonium Sulfate 0.6 M
Resolution 2.15 Å R-free 0.268
5UGI Crystal Structure of Ketosteroid Isomerase D38GF54A mutant from Pseudomonas Testosteroni (tKSI) bound to Equilenin Deposited 2017-01-08 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Mutation：D38G, F54A EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；40 mM Potassium Phosphate, 1.0 M Ammonium Sulfate, 0.25 M Trimethyl acetate
Resolution 1.80 Å R-free 0.227
8CHO CRYSTAL STRUCTURE OF DELTA5-3-KETOSTEROID ISOMERASE FROM PSEUDOMONAS TESTOSTERONI Deposited 1998-01-06 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–125（125 aa）
Not recorded P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å R-free 0.271

22 other PDB entries and 43 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SDIS_COMTE
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–125； UniProt 1–125 Author chain B； PDBConstruct 1–125； UniProt 1–125

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 1buq

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1buq
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1buq
Deposition date deposition_date1998-09-04
Structure title titleSOLUTION STRUCTURE OF DELTA-5-3-KETOSTEROID ISOMERASE COMPLEXED WITH THE STEROID 19-NORTESTOSTERONE-HEMISUCCINATE
Keywords keywordsKETOSTEROID ISOMERASE-19NTHS, ENZYME-SUBSTRATE COMPLEX, ENZYMES, ISOMERASE; ISOMERASE
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier19.19 Å
Radius of gyration Rg (electron density) rg_electron18.68 Å
Forward intensity I(0) i02265440000.00
Molecular weight molecular_weight412100.0 kDa
Excluded volume excluded_volume518300 ų
Envelope volume envelope_volume59144 ų
Hydration-shell volume shell_volume23747 ų
Envelope diameter envelope_diameter72.3 Å
Shell Rg shell_rg27.73 Å
Envelope Rg envelope_rg20.76 Å
Shape Rg shape_rg18.66 Å
Total Rg total_rg18.91 Å
Total atoms total_atoms57870
Residues n_residues3750
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax62.8 Å
Rg (real space) rg_real19.13 Å
Rg uncertainty (real space) rg_real_error0.36 Å
I(0) (real space) i0_real2.2650e+09
I(0) uncertainty (real space) i0_real_error2.9610e+07
Rg (reciprocal space) rg_reciprocal19.14 Å
I(0) (reciprocal space) i0_reciprocal2265000000.0000
Solution quality estimate total_estimate0.8137
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary62.0 Å
Skewness Skewness skewness0.260
Kurtosis Kurtosis kurtosis-0.348
Angular range angular_range— – 0.4150 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha2061000.0000
Real-space data points n_real_points73
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.859; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd1buqa_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.17 — Cystatin-like
Superfamily Superfamily superfamilyd.17.4 — NTF2-like
Family Family familyd.17.4.3 — Ketosteroid isomerase-like
Domain ID domain_idd1buqb_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.17 — Cystatin-like
Superfamily Superfamily superfamilyd.17.4 — NTF2-like
Family Family familyd.17.4.3 — Ketosteroid isomerase-like

CATH v4.4 (2 domains)

Domain ID domain_id1buqA00
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology450 — Nuclear Transport Factor 2; Chain: A,
Homologous superfamily homologous superfamily50 —
Domain ID domain_id1buqB00
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology450 — Nuclear Transport Factor 2; Chain: A,
Homologous superfamily homologous superfamily50 —
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8. Citations (1)

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9. Files and Curves (10)