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1xc5

Solution Structure of the SMRT Deacetylase Activation Domain

Method: SOLUTION NMR Dmax: 50.5 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Nuclear receptor corepressor 2

Homo sapiens

UniProt Q9Y618

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 412–480 Fragment：Deacetylase Activation Domain (residues 410-480) No other associated polymer SOLUTION NMR NMR measurement conditions：pH 6.8；290 K；Ionic strength (raw mmCIF value) 0.35 M；Pressure ambient NMR sample composition：1-2mM DAD, 50mM NaCl, 50mM phosphate buffer NA | 93% H2O/7% D2O NMR sample composition：1-2mM DAD, 50mM NaCl, 50mM phosphate buffer NA | 100% D2O NMR sample composition：1-2mM DAD U-15N, 50mM NaCl, 50mM phosphate buffer NA | 93% H2O/7% D2O Resolution not provided

Other States of the Same Protein in the Database

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

Other PDB Difference from Current Entry 1XC5 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1KKQ Crystal structure of the human PPAR-alpha ligand-binding domain in complex with an antagonist GW6471 and a SMRT corepressor motif Deposited 2001-12-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 2339–2357（19 aa） Fragment：SMRT receptor interacting motif
Not recorded 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG35K, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.00 Å R-free 0.290
1KKQ Crystal structure of the human PPAR-alpha ligand-binding domain in complex with an antagonist GW6471 and a SMRT corepressor motif Deposited 2001-12-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2339–2357（19 aa） Fragment：SMRT receptor interacting motif
Not recorded 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG35K, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.00 Å R-free 0.290
1KKQ Crystal structure of the human PPAR-alpha ligand-binding domain in complex with an antagonist GW6471 and a SMRT corepressor motif Deposited 2001-12-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain G 2339–2357（19 aa） Fragment：SMRT receptor interacting motif
Not recorded 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG35K, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.00 Å R-free 0.290
1KKQ Crystal structure of the human PPAR-alpha ligand-binding domain in complex with an antagonist GW6471 and a SMRT corepressor motif Deposited 2001-12-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2339–2357（19 aa） Fragment：SMRT receptor interacting motif
Not recorded 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG35K, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.00 Å R-free 0.290
1R2B Crystal structure of the BCL6 BTB domain complexed with a SMRT co-repressor peptide Deposited 2003-09-26 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 1414–1430（17 aa） Fragment：SMRT - BBD (residues 1414-1430)
Chain D 1414–1430（17 aa） Fragment：SMRT - BBD (residues 1414-1430)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3350, sodium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.267
2GPV Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen and a SMRT peptide Deposited 2006-04-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain G 2338–2359（22 aa） Fragment：LXXLL Motif (residues 2338-2359)
Chain H 2338–2359（22 aa） Fragment：LXXLL Motif (residues 2338-2359)
Not recorded OHT 4-HYDROXYTAMOXIFEN × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；7% PEG3350 0.2M Lithium Acetate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.85 Å R-free 0.279
2GPV Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen and a SMRT peptide Deposited 2006-04-18 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain I 2338–2359（22 aa） Fragment：LXXLL Motif (residues 2338-2359)
Not recorded OHT 4-HYDROXYTAMOXIFEN × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；7% PEG3350 0.2M Lithium Acetate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.85 Å R-free 0.279
2LTP Solution structure of the SANT2 domain of the human nuclear receptor corepressor 2 (NCoR2), Northeast Structural Genomics Consortium (NESG) target ID HR4636E Deposited 2012-05-30 Different construct Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 615–685（71 aa） Fragment：SANT 2 domain residues 615-685
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 200；Pressure ambient
NMR sample composition 1 mM [U-13C; U-15N] protein 1, 25 mM sodium phosphate, 200 mM NaCl, 0.01 mM ZnSO4, 10 mM DTT, 1 mM benzamidine, 0.01 % NaN3, 95 % H2O, 5 % D2O, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
2RT5 Structural insights into the recruitment of SMRT by the co-repressor SHARP under phosphorylative regulation Deposited 2013-04-22 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2518–2525（8 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.5；303 K；Ionic strength (raw mmCIF value) 0；Pressure ambient
NMR sample composition 93% H2O/7% D2O
Resolution not provided
3R29 Crystal structure of RXRalpha ligand-binding domain complexed with corepressor SMRT2 Deposited 2011-03-14 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain C 2346–2361（16 aa） Fragment：UNP residues 2346-2361
Chain D 2346–2361（16 aa） Fragment：UNP residues 2346-2361
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM sodium cacodylate, 15% PEG4000, 100 mM magnesium acetate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.90 Å R-free 0.326
3R2A Crystal structure of RXRalpha ligand-binding domain complexed with corepressor SMRT2 and antagonist rhein Deposited 2011-03-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain E 2346–2361（16 aa） Fragment：UNP residues 2346-2361
Chain F 2346–2361（16 aa） Fragment：UNP residues 2346-2361
Not recorded RHN 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM sodium cacodylate, 20% PEG4000, 100 mM magnesium acetate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.00 Å R-free 0.335
4A69 Structure of HDAC3 bound to corepressor and inositol tetraphosphate Deposited 2011-11-01 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 389–480（92 aa） Fragment：RESIDUES 389-480
Not recorded ZN ZINC ION × 1 ACT ACETATE ION × 1 K POTASSIUM ION × 2 GOL GLYCEROL × 2 I0P D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1 M HEPES PH 7.5 0.2 M NACL 10 % V/V PROPAN-2-OL
Resolution 2.06 Å R-free 0.236
4A69 Structure of HDAC3 bound to corepressor and inositol tetraphosphate Deposited 2011-11-01 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 389–480（92 aa） Fragment：RESIDUES 389-480
Not recorded ZN ZINC ION × 1 ACT ACETATE ION × 1 K POTASSIUM ION × 2 GOL GLYCEROL × 2 I0P D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1 M HEPES PH 7.5 0.2 M NACL 10 % V/V PROPAN-2-OL
Resolution 2.06 Å R-free 0.236
4OAR Progesterone receptor with bound ulipristal acetate and a peptide from the co-repressor SMRT Deposited 2014-01-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2362（17 aa） Fragment：UNP RESIDUES 2346-2362
Not recorded 2S0 [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% PEG3350, Tris,HCl 50mM, NaCl 400mM, 10% Glycerol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.41 Å R-free 0.234
5X8Q Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82R (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000, Sitting DROP, temperature 299K
Resolution 2.20 Å R-free 0.241
5X8Q Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82R (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000, Sitting DROP, temperature 299K
Resolution 2.20 Å R-free 0.241
5X8Q Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82R (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000, Sitting DROP, temperature 299K
Resolution 2.20 Å R-free 0.241
5X8Q Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82R (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000, Sitting DROP, temperature 299K
Resolution 2.20 Å R-free 0.241
5X8X Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82O (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.60 Å R-free 0.233
5X8X Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82O (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.60 Å R-free 0.233
5X8X Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82O (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.60 Å R-free 0.233
5X8X Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. Deposited 2017-03-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 82O (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.60 Å R-free 0.233
6A22 Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. Deposited 2018-06-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 9P6 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.55 Å R-free 0.243
6A22 Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. Deposited 2018-06-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 9P6 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.55 Å R-free 0.243
6A22 Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. Deposited 2018-06-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 9P6 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.55 Å R-free 0.243
6A22 Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. Deposited 2018-06-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded 9P6 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；299 K；0.1M Hepes pH6.9, 12% PEG6000
Resolution 2.55 Å R-free 0.243
6IVX Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Deposited 2018-12-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2335–2356（22 aa）
Not recorded AYO (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000
Resolution 2.35 Å R-free 0.198
6IVX Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Deposited 2018-12-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2335–2356（22 aa）
Not recorded AYO (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000
Resolution 2.35 Å R-free 0.198
6IVX Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Deposited 2018-12-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2335–2356（22 aa）
Not recorded AYO (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000
Resolution 2.35 Å R-free 0.198
6IVX Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Deposited 2018-12-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2335–2356（22 aa）
Not recorded AYO (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；299 K；0.1M MES pH6.0, 10% PEG6000
Resolution 2.35 Å R-free 0.198
6PDZ Crystal structure of PPARgamma ligand binding domain in complex with SMRT peptide and inverse agonist T0070907 Deposited 2019-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 2318–2339（22 aa）
Chain D 2318–2339（22 aa）
Not recorded EEY 2-chloro-5-nitro-N-(pyridin-4-yl)benzamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2M Ammonium sulfate 0.1M MES, pH 6.5 30% w/v PEG8000
Resolution 2.10 Å R-free 0.241
7SQA PPAR gamma LBD bound to SR10221 and SMRT corepressor motif Deposited 2021-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2335–2356（22 aa）
Not recorded A8R (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；28% PEG 8,000, 0.1M Ammonium sulphate, 0.1M MES pH 6.5
Resolution 2.50 Å R-free 0.285
7SQA PPAR gamma LBD bound to SR10221 and SMRT corepressor motif Deposited 2021-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2335–2356（22 aa）
Not recorded A8R (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；28% PEG 8,000, 0.1M Ammonium sulphate, 0.1M MES pH 6.5
Resolution 2.50 Å R-free 0.285
8AQM Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a) Deposited 2022-08-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded O2O 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MES pH 6, 0.2M NH4Cl, 20% PEG6000
Resolution 2.30 Å R-free 0.251
8AQM Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a) Deposited 2022-08-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded O2O 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MES pH 6, 0.2M NH4Cl, 20% PEG6000
Resolution 2.30 Å R-free 0.251
8AQN Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) Deposited 2022-08-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded O0U 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide × 1 GOL GLYCEROL × 2 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES pH 6.0, 0.2 M Ca acetate, 20% PEG8000
Resolution 1.90 Å R-free 0.218
8AQN Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) Deposited 2022-08-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded O0U 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES pH 6.0, 0.2 M Ca acetate, 20% PEG8000
Resolution 1.90 Å R-free 0.218
8B8W Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q2X 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 4000 24%, NaCl 0.2 M, Hepes 0.1 M (pH 7.5)
Resolution 1.86 Å R-free 0.275
8B8W Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q2X 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 4000 24%, NaCl 0.2 M, Hepes 0.1 M (pH 7.5)
Resolution 1.86 Å R-free 0.275
8B8X Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded A8R (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, K/Na tartrate 0.2 M
Resolution 1.78 Å R-free 0.216
8B8X Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded A8R (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, K/Na tartrate 0.2 M
Resolution 1.78 Å R-free 0.216
8B8Y Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q33 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOOMg 0.2 M
Resolution 2.00 Å R-free 0.242
8B8Y Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q33 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOOMg 0.2 M
Resolution 2.00 Å R-free 0.242
8B8Z Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q33 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOONa 0.2 M
Resolution 2.22 Å R-free 0.248
8B8Z Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q33 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOONa 0.2 M
Resolution 2.22 Å R-free 0.248
8B90 Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q1R 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, LiNO3 0.2 M
Resolution 2.10 Å R-free 0.274
8B90 Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) Deposited 2022-10-05 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, LiNO3 0.2 M
Resolution 2.10 Å R-free 0.274
8B91 Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q4O ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, NaAc 0.2 M
Resolution 2.23 Å R-free 0.228
8B91 Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1) Deposited 2022-10-05 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, NaAc 0.2 M
Resolution 2.23 Å R-free 0.228
8B92 Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q5X 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 6000 25%, TRIS 0.1 M (pH 8.0), ZnCl 0.01 M
Resolution 1.66 Å R-free 0.227
8B92 Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q5X 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 6000 25%, TRIS 0.1 M (pH 8.0), ZnCl 0.01 M
Resolution 1.66 Å R-free 0.227
8B93 Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q8F 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOONa 0.2 M
Resolution 2.21 Å R-free 0.386
8B93 Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b) Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q8F 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOONa 0.2 M
Resolution 2.21 Å R-free 0.386
8B94 Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q5O ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOOK 0.2 M
Resolution 1.55 Å R-free 0.240
8B94 Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q5O ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, HCOOK 0.2 M
Resolution 1.55 Å R-free 0.240
8B95 Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 2332–2354（23 aa）
Not recorded Q4C ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, BT Prop 0.1 M (pH 7.5), NaAc 0.2 M
Resolution 1.72 Å R-free 0.238
8B95 Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist Deposited 2022-10-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2332–2354（23 aa）
Not recorded Q4C ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350 20%, BT Prop 0.1 M (pH 7.5), NaAc 0.2 M
Resolution 1.72 Å R-free 0.238
8X7E Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151 Deposited 2023-11-24 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded YAL (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1M MES pH 6.5, 13.6% PEG6000
Resolution 2.30 Å R-free 0.263
8X7E Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151 Deposited 2023-11-24 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded YAL (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1M MES pH 6.5, 13.6% PEG6000
Resolution 2.30 Å R-free 0.263
8X7E Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151 Deposited 2023-11-24 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded YAL (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1M MES pH 6.5, 13.6% PEG6000
Resolution 2.30 Å R-free 0.263
8X7E Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151 Deposited 2023-11-24 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded YAL (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1M MES pH 6.5, 13.6% PEG6000
Resolution 2.30 Å R-free 0.263
9IWJ X-ray structure of human PPARalpha ligand binding domain-NCoR2 corepressor peptide co-crystals obtained by co-crystallization Deposited 2024-07-25 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M HEPES (pH 7.0), 14% PEG 8000, 0.2M magnesium chloride
Resolution 2.48 Å R-free 0.254
9IWJ X-ray structure of human PPARalpha ligand binding domain-NCoR2 corepressor peptide co-crystals obtained by co-crystallization Deposited 2024-07-25 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M HEPES (pH 7.0), 14% PEG 8000, 0.2M magnesium chloride
Resolution 2.48 Å R-free 0.254
9IWJ X-ray structure of human PPARalpha ligand binding domain-NCoR2 corepressor peptide co-crystals obtained by co-crystallization Deposited 2024-07-25 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain G 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M HEPES (pH 7.0), 14% PEG 8000, 0.2M magnesium chloride
Resolution 2.48 Å R-free 0.254
9IWJ X-ray structure of human PPARalpha ligand binding domain-NCoR2 corepressor peptide co-crystals obtained by co-crystallization Deposited 2024-07-25 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M HEPES (pH 7.0), 14% PEG 8000, 0.2M magnesium chloride
Resolution 2.48 Å R-free 0.254
9IWK X-ray structure of human PPARgamma ligand binding domain-NCoR2 corepressor peptide co-crystals obtained by co-crystallization Deposited 2024-07-25 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M Tris (pH 8.5), 30% PEG 8000, 0.2M ammonium sulfate
Resolution 2.43 Å R-free 0.266
9IWK X-ray structure of human PPARgamma ligand binding domain-NCoR2 corepressor peptide co-crystals obtained by co-crystallization Deposited 2024-07-25 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1M Tris (pH 8.5), 30% PEG 8000, 0.2M ammonium sulfate
Resolution 2.43 Å R-free 0.266
9XMJ A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases Deposited 2025-11-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded A1MCM (4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.2；295 K；80mM MES buffer (pH 6.2) in the presence of 9% PEG6,000.
Resolution 2.18 Å R-free 0.218
9XMJ A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases Deposited 2025-11-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded A1MCM (4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.2；295 K；80mM MES buffer (pH 6.2) in the presence of 9% PEG6,000.
Resolution 2.18 Å R-free 0.218
9XMJ A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases Deposited 2025-11-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded A1MCM (4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.2；295 K；80mM MES buffer (pH 6.2) in the presence of 9% PEG6,000.
Resolution 2.18 Å R-free 0.218
9XMJ A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases Deposited 2025-11-10 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 2346–2367（22 aa） Fragment：UNP residues 2346-2367
Not recorded A1MCM (4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.2；295 K；80mM MES buffer (pH 6.2) in the presence of 9% PEG6,000.
Resolution 2.18 Å R-free 0.218

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View Construct and Data Evidence
UniProt name NCOR2_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 3–71； UniProt 412–480

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SAXS scattering curve SAXS Profile

SAXS profile for 1xc5

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1xc5
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1xc5
Deposition date deposition_date2004-09-01
Structure title titleSolution Structure of the SMRT Deacetylase Activation Domain
Keywords keywordsfour-helix structure, three-helix triangle, TRANSCRIPTION COREPRESSOR; TRANSCRIPTION COREPRESSOR
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier12.22 Å
Radius of gyration Rg (electron density) rg_electron12.01 Å
Forward intensity I(0) i0721428000.00
Molecular weight molecular_weight232220.0 kDa
Excluded volume excluded_volume292060 ų
Envelope volume envelope_volume25361 ų
Hydration-shell volume shell_volume13574 ų
Envelope diameter envelope_diameter55.0 Å
Shell Rg shell_rg21.88 Å
Envelope Rg envelope_rg17.29 Å
Shape Rg shape_rg11.92 Å
Total Rg total_rg12.52 Å
Total atoms total_atoms32424
Residues n_residues1904
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 dmax50.5 Å
Rg (real space) rg_real12.27 Å
Rg uncertainty (real space) rg_real_error0.65 Å
I(0) (real space) i0_real7.2140e+08
I(0) uncertainty (real space) i0_real_error9.0980e+06
Rg (reciprocal space) rg_reciprocal12.27 Å
I(0) (reciprocal space) i0_reciprocal721400000.0000
Solution quality estimate total_estimate0.7235
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary15.3 Å
Skewness Skewness skewness0.591
Kurtosis Kurtosis kurtosis0.747
Angular range angular_range— – 0.5000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha168200.0000
Real-space data points n_real_points80
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.233; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.710; Smooth: 0.993
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (1)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1xc5a1
Class classa — All alpha proteins
Fold Fold folda.4 — DNA/RNA-binding 3-helical bundle
Superfamily Superfamily superfamilya.4.1 — Homeodomain-like
Family Family familya.4.1.3 — Myb/SANT domain

CATH v4.4 (1 domains)

Domain ID domain_id1xc5A01
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology10 — Arc Repressor Mutant, subunit A
Homologous superfamily homologous superfamily60 — Homeodomain-like
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8. Citations (1)

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9. Files and Curves (10)