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6ubq

Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K

Method: X-RAY DIFFRACTION Dmax: 62.7 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Steroid Delta-isomerase

Pseudomonas putida

UniProt P07445

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 1–131 Chain B； UniProt 1–131 Not recorded ASD 4-ANDROSTENE-3-17-DIONE × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE Resolution 1.30 Å R-free 0.170

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 6UBQ Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1C7H CRYSTAL STRUCTURE OF A MUTANT R75A IN KETOSTEROID ISOMERASE FROM PSEDOMONAS PUTIDA BIOTYPE B Deposited 2000-02-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：R75A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；pH 4.6
Resolution 2.50 Å R-free 0.271
1CQS CRYSTAL STRUCTURE OF D103E MUTANT WITH EQUILENINEOF KSI IN PSEUDOMONAS PUTIDA Deposited 1999-08-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa） Fragment：KSI MUTANT
Chain B 1–131（131 aa） Fragment：KSI MUTANT
Mutation：D103E,D40N Mutation：D103E,D40N EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；Sodium Acetate, Ammonium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 22K
Resolution 1.90 Å R-free 0.259
1DMM CRYSTAL STRUCTURES OF MUTANT ENZYMES Y57F OF KETOSTEROID ISOMERASE FROM PSEUDOMONAS PUTIDA BIOTYPE B Deposited 1999-12-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：Y57F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 22K
Resolution 1.90 Å R-free 0.249
1DMN CRYSTAL STRUCTURE OF MUTANT ENZYME Y32F/Y57F OF KETOSTEROID ISOMERASE FROM PSEUDOMONAS PUTIDA BIOTYPE B Deposited 1999-12-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：Y32F, Y57F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 22K
Resolution 2.05 Å R-free 0.244
1DMQ CRYSTAL STRUCTURE OF MUTANT ENZYME Y32F OF KETOSTEROID ISOMERASE FROM PSEUDOMONAS PUTIDA BIOTYPE B Deposited 1999-12-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：Y32F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 22K
Resolution 2.15 Å R-free 0.234
1E3R Crystal structure of ketosteroid isomerase mutant D40N (D38N TI numbering) from Pseudomonas putida complexed with androsten-3beta-ol-17-one Deposited 2000-06-22 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：YES Mutation：YES AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.50
Resolution 2.50 Å R-free 0.279
1E3V Crystal structure of ketosteroid isomerase from Psedomonas putida complexed with deoxycholate Deposited 2000-06-24 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded DXC (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.50
Resolution 2.00 Å R-free 0.264
1E97 Crystal structure of ketosteroid isomerase from Pseudomonas putida ; triple mutant y16f/y32f/y57f Deposited 2000-10-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；pH 4.60
Resolution 2.00 Å R-free 0.264
1EA2 Pseudoreversion of the Catalytic Activity of Y14F by the Additional Tyrosine-to-Phenylalanine Substitution(s) in the Hydrogen Bond Network of Delta-5-3-Ketosteroid Isomerase from Pheudomonas putida Biotype B Deposited 2000-11-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；pH 4.60
Resolution 1.80 Å R-free 0.258
1GS3 High resolution crystal structure of PI delta-5-3-Ketosteroid Isomerase mutants Y30F/Y55F/Y115F/D38N (Y32F/Y57F/Y119F/D40N, PI numbering)complexed with equilenin at 2.1 A resolution Deposited 2001-12-27 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；pH 4.60
Resolution 2.10 Å R-free 0.275
1K41 Crystal structure of KSI Y57S mutant Deposited 2001-10-05 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：Y57S Mutation：Y57S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 4.6；295 K；Sodium Acetate, Ammonium acetate, pH 4.6, EVAPORATION, temperature 295K
Resolution 2.20 Å R-free 0.315
1OGX High Resolution Crystal Structure Of Ketosteroid Isomerase Mutant D40N(D38N, Ti Numbering) from Pseudomonas putida Complexed With Equilenin At 2.0 A Resolution. Deposited 2003-05-17 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：YES Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.50
Resolution 2.00 Å R-free 0.255
1OH0 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE COMPLEXED WITH EQUILENIN Deposited 2003-05-21 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded EQU EQUILENIN × 2 BME BETA-MERCAPTOETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；20% POLYETHYLENEGLYCOL 4000, 0.1 M SODIUM CITRATE PH 5.6
Resolution 1.10 Å R-free 0.220
1OHO CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE Y16F/D40N mutant COMPLEXED WITH EQUILENIN Deposited 2003-05-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；pH 6.80
Resolution 1.90 Å R-free 0.226
1OPY KSI Deposited 1997-05-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å R-free 0.273
1VZZ CRYSTAL STRUCTURE OF MUTANT ENZYME Y32F/D103L OF KETOSTEROID ISOMERASE FROM PSEUDOMONAS PUTIDA BIOTYPE B Deposited 2004-05-30 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60
Resolution 2.30 Å R-free 0.239
1W00 Crystal structure of mutant enzyme D103L of Ketosteroid Isomerase from Pseudomonas putida biotype B Deposited 2004-05-30 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60
Resolution 2.20 Å R-free 0.279
1W01 Crystal structure of mutant enzyme Y57F/D103L of ketosteroid isomerase from Pseudomonas putida biotype B Deposited 2004-05-30 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60
Resolution 2.20 Å R-free 0.268
1W02 Crystal structure of mutant enzyme Y16F/D103L of ketosteroid isomerase from Pseudomonas putida biotype B Deposited 2004-05-30 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60
Resolution 2.30 Å R-free 0.285
1W6Y crystal structure of a mutant W92A in ketosteroid isomerase (KSI) from Pseudomonas putida biotype B Deposited 2004-08-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES EQU EQUILENIN × 2 BME BETA-MERCAPTOETHANOL × 6 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.269
2INX Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 2,6-difluorophenol Deposited 2006-10-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：D40N FFP 2,6-DIFLUOROPHENOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Ammonium sulphate 1.4 M, 2-propanol 6.5% protein concentration 25 mg/ml, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.50 Å R-free 0.234
2PZV Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas Putida (pksi) with bound Phenol Deposited 2007-05-18 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N Mutation：D40N IPH PHENOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；1.4 M ammonium sulphate, 7% (v/v) 2-propanol, 40 mM potasium phosphate, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.25 Å R-free 0.227
2PZV Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas Putida (pksi) with bound Phenol Deposited 2007-05-18 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：D40N Mutation：D40N IPH PHENOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；1.4 M ammonium sulphate, 7% (v/v) 2-propanol, 40 mM potasium phosphate, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.25 Å R-free 0.227
3CPO Crystal structure of ketosteroid isomerase D40N with bound 2-fluorophenol Deposited 2008-03-31 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：D40N FP2 2-fluorophenol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；AMMONIUM SULPHATE 1.4 M, 2-PROPANOL 5-7%, PROTEIN CONCENTRATION 25 MG/ML, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.24 Å R-free 0.200
3FZW Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin Deposited 2009-01-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N, D103N Mutation：D40N, D103N EQU EQUILENIN × 2 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Ammonium sulphate 1.4 M, 2-propanol 6.5%, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.32 Å R-free 0.183
3IPT Crystal Structure of Ketosteroid Isomerase Y16S/D40N from Pseudomonas putida with Bound Equilenin Deposited 2009-08-18 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：Y16S,D40N Mutation：Y16S,D40N EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.9 M ammonium sulfate, 40 mM potassium phosphate, pH 7.2, hanging drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.63 Å R-free 0.245
3IPT Crystal Structure of Ketosteroid Isomerase Y16S/D40N from Pseudomonas putida with Bound Equilenin Deposited 2009-08-18 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：Y16S,D40N Mutation：Y16S,D40N EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.9 M ammonium sulfate, 40 mM potassium phosphate, pH 7.2, hanging drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.63 Å R-free 0.245
3OWS Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M116C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain C 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.71 Å R-free 0.257
3OWS Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M116C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.71 Å R-free 0.257
3OWU Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/F86C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.70 Å R-free 0.270
3OWU Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/F86C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.70 Å R-free 0.270
3OWY Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M105C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.30 Å R-free 0.346
3OWY Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M105C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 1–131（131 aa）
Chain C 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.30 Å R-free 0.346
3OWY Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M105C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 1–131（131 aa）
Chain H 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.30 Å R-free 0.346
3OWY Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M105C-CN from P. putida with Bound Equilenin Deposited 2010-09-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain F 1–131（131 aa）
Chain G 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M105(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.30 Å R-free 0.346
3OX9 Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/F86C-CN from P. putida Deposited 2010-09-21 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.341
3OX9 Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/F86C-CN from P. putida Deposited 2010-09-21 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, F86(XCN), C97S Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.341
3OXA Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M116C-CN from P. putida Deposited 2010-09-21 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain C 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.89 Å R-free 0.290
3OXA Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/M116C-CN from P. putida Deposited 2010-09-21 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 1–131（131 aa）
Chain D 1–131（131 aa）
Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, C69S, C81S, C97S, M116(XCN) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；1.1 M ammonium sulfate, 5% isopropanol, 40 mM potassium phosphate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.89 Å R-free 0.290
3RGR Crystal structure of ketosteroid isomerase M116A from Pseudomonas putida Deposited 2011-04-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：M116A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1 M ammonium sulfate, 40 mM potassium phosphate pH 7.2, 1 mM EDTA, 2 mM DTT, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 1.59 Å R-free 0.225
3SED Crystal Structure of Ketosteroid Isomerase Variant M105A from Pseudomonos putida Deposited 2011-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–127（125 aa） Fragment：unp residues 3-127
Mutation：M105A Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.4 M Ammonium sulfate 6.5% Isopropyl alcohol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.30 Å R-free 0.231
3SED Crystal Structure of Ketosteroid Isomerase Variant M105A from Pseudomonos putida Deposited 2011-06-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 3–127（125 aa） Fragment：unp residues 3-127
Mutation：M105A Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.4 M Ammonium sulfate 6.5% Isopropyl alcohol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.30 Å R-free 0.231
3T8N Crystal structure of ketosteroid isomerase Y16AD103A from Pseudomonas putida Deposited 2011-08-01 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：Y16A, D103A Mutation：Y16A, D103A SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.6 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K
Resolution 1.47 Å R-free 0.218
3T8N Crystal structure of ketosteroid isomerase Y16AD103A from Pseudomonas putida Deposited 2011-08-01 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 1–131（131 aa）
Chain F 1–131（131 aa）
Mutation：Y16A, D103A Mutation：Y16A, D103A SO4 SULFATE ION × 3 EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；298 K；1.6 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K
Resolution 1.47 Å R-free 0.218
3VGN Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 3-fluoro-4-nitrophenol Deposited 2011-08-16 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N Mutation：D40N FNN 3-fluoro-4-nitrophenol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.4M Ammonium sulphate, 6-7% 2-propanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.30 Å R-free 0.218
3VSY High-resolution crystal structure of wild-type KSI in the apo form at neutral pH Deposited 2012-05-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 3–131（129 aa） Fragment：UNP RESIDUES 3-131
Chain B 3–131（129 aa） Fragment：UNP RESIDUES 3-131
Not recorded SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；AMMONIUM SULPHATE 1.4M, 2-PROPANOL 5-7%, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.50 Å R-free 0.202
4CDL Crystal Structure of Retro-aldolase RA110.4-6 Complexed with Inhibitor 1-(6-methoxy-2-naphthalenyl)-1,3-butanedione Deposited 2013-11-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–131（131 aa）
Mutation：YES LLK (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.5；50 MM SODIUM ACETATE PH 4.5, 1 M NACL, 45% V/V PEG400
Resolution 2.50 Å R-free 0.297
4K1U Crystal structure of delta5-3-ketosteroid isomerase containing Y16F and Y32F mutations Deposited 2013-04-05 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：Y16F Y32F Mutation：Y16F Y32F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.262
4K1V Crystal structure of delta5-3-ketosteroid isomerase containing Y16F and Y57F mutations Deposited 2013-04-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：Y16F, Y57F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.80 Å R-free 0.207
5AI1 Crystal structure of ketosteroid isomerase containing Y32F, D40N, Y57F and Y119F mutations in the equilenin-bound form Deposited 2015-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；0.1M SODIUM ACETATE (PH 4.5), 0.6M AMMONIUM ACETATE, 30% PEG 4,000
Resolution 2.10 Å R-free 0.259
5D81 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y57(Cl-Y) Deposited 2015-08-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：D40N,Y57(Cl-Y) Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammonium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.39 Å R-free 0.222
5D82 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y16(Cl-Y) Deposited 2015-08-15 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N, Y16(Cl-Y) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, Y16(Cl-Y) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammonium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.37 Å R-free 0.223
5D83 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y32(Cl-Y) Deposited 2015-08-15 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N, Y32(Cl-Y) Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D40N, Y32(Cl-Y) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammounium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.70 Å R-free 0.248
5G2G Crystal structure of ketosteroid isomerase containing M116K mutation in the equilenin-bound form Deposited 2016-04-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–128（127 aa）
Chain B 2–128（127 aa）
Mutation：YES Mutation：YES EQU EQUILENIN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；BIS-TRIS, MAGNESIUM CHLORIDE, PEG 3350, PH 5.50
Resolution 1.60 Å R-free 0.230
5KP1 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y16(Cl-Y) Deposited 2016-07-01 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammonium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.22 Å R-free 0.185
5KP1 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y16(Cl-Y) Deposited 2016-07-01 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–131（131 aa）
Chain D 1–131（131 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammonium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.22 Å R-free 0.185
5KP3 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y57(Cl-Y) Deposited 2016-07-01 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) EQU EQUILENIN × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammonium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.70 Å R-free 0.254
5KP4 Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to 19-nortestosterone Deposited 2016-07-01 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded 6VW (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4M ammonium sulfate, 40mM potassium phosphate, 3-6% isopropanol
Resolution 1.71 Å R-free 0.239
6C17 Crystal Structure of Ketosteroid Isomerase D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol Deposited 2018-01-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：D40N MG MAGNESIUM ION × 2 DNX 3,4-dinitrophenol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.2；293 K；18-22% PEG 3350, 0.2 M magnesium chloride, 0.04 M potassium phosphate
Resolution 1.10 Å R-free 0.174
6C1J Crystal Structure of Ketosteroid Isomerase Y32F/Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol Deposited 2018-01-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：Y32F, Y57F, D40N MG MAGNESIUM ION × 4 CL CHLORIDE ION × 2 DNX 3,4-dinitrophenol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.2；293 K；18-22 % PEG 3350, 0.2 M magnesium chloride, 0.04 M potassium phosphate
Resolution 1.06 Å R-free 0.154
6C1X Crystal Structure of Ketosteroid Isomerase D40N/D103N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol Deposited 2018-01-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Mutation：D40N, D103N MG MAGNESIUM ION × 4 DNX 3,4-dinitrophenol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.2；293 K；18-22 % PEG 3350, 0.2 M magnesium chloride, 0.04 M potassium phosphate
Resolution 1.05 Å R-free 0.172
6F4Y CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE VARIANT D103S Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 1.92 Å R-free 0.252
6F4Y CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE VARIANT D103S Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 1.92 Å R-free 0.252
6F50 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE DOUBLE VARIANT V88I/L99V Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 2.00 Å R-free 0.227
6F50 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE DOUBLE VARIANT V88I/L99V Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 2.00 Å R-free 0.227
6F53 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE QUADRUPLE VARIANT V88I/L99V/D103S/V101A Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 1.49 Å R-free 0.202
6F54 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE TRIPLE VARIANT V88I/L99VD103S Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 1.08 Å R-free 0.199
6F54 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE TRIPLE VARIANT V88I/L99VD103S Deposited 2017-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–127（125 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；10-25% PEG3350 with 0.2 M MgCl2; ii) 10-25% PEG3350 with 0.2 M ammonium acetate
Resolution 1.08 Å R-free 0.199
6TZD Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 280 K Deposited 2019-08-12 Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded ASD 4-ANDROSTENE-3-17-DIONE × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；17-23 % PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.45 Å R-free 0.174
6U1Z Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 280 K Deposited 2019-08-18 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；278 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.50 Å R-free 0.167
6U4I Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 280 K Deposited 2019-08-25 Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded EQU EQUILENIN × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.55 Å R-free 0.175
6UCN Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 250 K Deposited 2019-09-16 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded EQU EQUILENIN × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.2；293 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.32 Å R-free 0.174
6UCW Multi-conformer model of Apo Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 250 K Deposited 2019-09-17 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.25 Å R-free 0.173
6UCY Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 250 K Deposited 2019-09-18 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded ASD 4-ANDROSTENE-3-17-DIONE × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.15 Å R-free 0.164
6UFS Crystal structure of ketosteroid isomerase from Pseudomonas putida (pKSI) bound to 5 alpha-dihydronandrolone Deposited 2019-09-24 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Not recorded Q6J 5alpha-dihydronandrolone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；1.1-1.4 M ammonium sulfate, 40 mM potassium phosphate, 3-6% isopropanol
Resolution 1.47 Å R-free 0.221
7RXF Multi-conformer model of Apo Ketosteroid Isomerase Y57F mutant from Pseudomonas Putida (pKSI) at 250 K Deposited 2021-08-23 Different mutation/modification Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：Y57F Mutation：Y57F MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.16 Å R-free 0.171
7RXK Multi-conformer model of Apo Ketosteroid Isomerase Y32F/Y57F mutant from Pseudomonas Putida (pKSI) at 250 K Deposited 2021-08-23 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：Y32F, Y57F Mutation：Y32F, Y57F MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；17-23% PEG 3350, 0.2 M magnesium chloride
Resolution 1.10 Å R-free 0.166
7RY4 Multi-conformer model of Ketosteroid Isomerase Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to a transition state analog at 250 K Deposited 2021-08-24 Different mutation/modification Different ligand/ion Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–131（131 aa）
Chain B 1–131（131 aa）
Mutation：D40N, Y57F Mutation：D40N, Y57F CL CHLORIDE ION × 2 MG MAGNESIUM ION × 6 J3Z (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE
Resolution 1.11 Å R-free 0.158

63 other PDB entries and 78 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SDIS_PSEPU
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–131； UniProt 1–131 Author chain B； PDBConstruct 1–131； UniProt 1–131

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 6ubq

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6ubq
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6ubq
Deposition date deposition_date2019-09-12
Structure title titleCrystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K
Keywords keywordsIsomerase; ISOMERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier19.62 Å
Radius of gyration Rg (electron density) rg_electron18.42 Å
Forward intensity I(0) i015309600.00
Molecular weight molecular_weight28453.0 kDa
Excluded volume excluded_volume35194 ų
Envelope volume envelope_volume41051 ų
Hydration-shell volume shell_volume18565 ų
Envelope diameter envelope_diameter62.9 Å
Shell Rg shell_rg24.73 Å
Envelope Rg envelope_rg18.90 Å
Shape Rg shape_rg18.43 Å
Total Rg total_rg19.29 Å
Total atoms total_atoms3919
Residues n_residues254
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 dmax62.7 Å
Rg (real space) rg_real19.53 Å
Rg uncertainty (real space) rg_real_error0.27 Å
I(0) (real space) i0_real1.5310e+07
I(0) uncertainty (real space) i0_real_error1.8210e+05
Rg (reciprocal space) rg_reciprocal19.55 Å
I(0) (reciprocal space) i0_reciprocal15310000.0000
Solution quality estimate total_estimate0.8970
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary24.7 Å
Skewness Skewness skewness0.223
Kurtosis Kurtosis kurtosis-0.398
Angular range angular_range— – 0.4050 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha2581000.0000
Real-space data points n_real_points72
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.888; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.993
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd6ubqa_
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_idd6ubqb_
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
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8. Citations (1)

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9. Files and Curves (10)