3rgr

Crystal structure of ketosteroid isomerase M116A from Pseudomonas putida

Method: X-RAY DIFFRACTION D_max: 39.5 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Steroid Delta-isomerase

Pseudomonas putida

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	Mutation：M116A	No other associated polymer	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

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 3RGR	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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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） 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 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） 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 mutation/modification 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 mutation/modification 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 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 construct Different mutation/modification 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 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） 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 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） 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 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 mutation/modification 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 construct Different mutation/modification 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 construct Different mutation/modification 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 construct Different mutation/modification 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 mutation/modification 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 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 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 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） 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 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 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 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 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） 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 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） 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 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 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 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） 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 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 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 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 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 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 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 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） 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 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 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 construct 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 construct Different mutation/modification 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 construct Different mutation/modification 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 construct Different mutation/modification 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 construct Different mutation/modification 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 construct Different mutation/modification 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
3SED Crystal Structure of Ketosteroid Isomerase Variant M105A from Pseudomonos putida Deposited 2011-06-10	Different construct Different mutation/modification Different oligomeric state 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 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 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） 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 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 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 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） 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 mutation/modification 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 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 construct Different mutation/modification 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 mutation/modification 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 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 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 construct Different mutation/modification 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 construct Different mutation/modification 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 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） 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 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 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 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） 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 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） 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 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 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 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 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 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 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 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 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 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 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 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） 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 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） 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 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） 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
6UBQ Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K Deposited 2019-09-12	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） 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；298 K；17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE	Resolution 1.30 Å R-free 0.170
6UCN Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 250 K Deposited 2019-09-16	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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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

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

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3rgr
Deposition date deposition_date	2011-04-08
Structure title title	Crystal structure of ketosteroid isomerase M116A from Pseudomonas putida
Keywords keywords	Isomerase; ISOMERASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	15.57 Å
Radius of gyration Rg (electron density) rg_electron	14.21 Å
Forward intensity I(0) i0	4292290.00
Molecular weight molecular_weight	14098.0 kDa
Excluded volume excluded_volume	17399 Å³
Envelope volume envelope_volume	19889 Å³
Hydration-shell volume shell_volume	12130 Å³
Envelope diameter envelope_diameter	50.6 Å
Shell Rg shell_rg	19.73 Å
Envelope Rg envelope_rg	14.45 Å
Shape Rg shape_rg	14.21 Å
Total Rg total_rg	15.34 Å
Total atoms total_atoms	988
Residues n_residues	128
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	39.5 Å
Rg (real space) rg_real	14.99 Å
Rg uncertainty (real space) rg_real_error	0.03 Å
I(0) (real space) i0_real	4.1070e+06
I(0) uncertainty (real space) i0_real_error	3.5490e+04
Rg (reciprocal space) rg_reciprocal	15.51 Å
I(0) (reciprocal space) i0_reciprocal	4292000.0000
Solution quality estimate total_estimate	0.6860
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	19.5 Å
Skewness Skewness skewness	0.055
Kurtosis Kurtosis kurtosis	-0.509
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	4.3160
Highest regularization parameter α highest_alpha	567700.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.999; Stabil: 0.975; Sysdev: 0.000; Positv: 1.000; Valcen: 0.994; 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) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d3rgra_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.17 — Cystatin-like
Superfamily Superfamily superfamily	d.17.4 — NTF2-like
Family Family family	d.17.4.3 — Ketosteroid isomerase-like

CATH v4.4 (1 domains)

Domain ID domain_id	3rgrA00
Class class	3 — Alpha Beta
Architecture architecture	10 — Roll
Topology topology	450 — Nuclear Transport Factor 2; Chain: A,
Homologous superfamily homologous superfamily	50 —

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8. Citations (1)

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Unit-cell length a length_a	35.820 Å
Unit-cell length b length_b	94.723 Å
Unit-cell length c length_c	72.391 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	C 2 2 21
Space-group number int_tables_number	20
Crystal system crystal_system	—

Resolution resolution	1.594 Å
Low-resolution limit resolution_low	33.500 Å
R factor r_factor	0.1810
R_work r_work	0.1786
R_free r_free	0.2253

Description description	Steroid Delta-isomerase
Molecular weight formula_weight	14488.4 kDa
EC 编号 ec_number	5.3.3.1
Mutation mutation	M116A
Source method src_method	man
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1363

Crystal structure of ketosteroid isomerase M116A from Pseudomonas putida

1. Protein Identity and Related Structures Protein Identity & Related Structures

Steroid Delta-isomerase

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 water

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)

来源生物 organism	Pseudomonas putida
NCBI Class编号 ncbi_taxonomy_id	303
宿主生物 host_organism	Escherichia coli

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	95

fit	/app/data/saxs_computation/rg/3rgr/3rgr.fit
pddf	/app/data/pr_computation/rg/3rgr/3rgr.pr.out
profile	/app/data/saxs_computation/rg/3rgr/3rgr.dat