Current Protein Identity：Q9Y618
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | 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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 |
| 1XC5 Solution Structure of the SMRT Deacetylase Activation Domain Deposited 2004-09-01 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
412–480（69 aa）
Fragment：Deacetylase Activation Domain (residues 410-480)
|
Not recorded | No recorded non-water small molecule | 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 |
| 2GPV Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen and a SMRT peptide Deposited 2006-04-18 | Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric（8） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 |