Nuclear receptor ROR-gamma
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 266–475 Chain B； UniProt 266–475 | Fragment：UNP residues 266-475 | 9WA (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris-HCl, pH 8.4, 3.3 %(w/v) PEG 8000 | Resolution 2.65 Å R-free 0.384 |
| 2 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 266–475 Chain F； UniProt 266–475 | Fragment：UNP residues 266-475 | 9WA (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris-HCl, pH 8.4, 3.3 %(w/v) PEG 8000 | Resolution 2.65 Å R-free 0.384 |
| 3 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain D； UniProt 266–475 Chain E； UniProt 266–475 | Fragment：UNP residues 266-475 | 9WA (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Tris-HCl, pH 8.4, 3.3 %(w/v) PEG 8000 | Resolution 2.65 Å R-free 0.384 |
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 5W4V | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 3B0W Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with digoxin Deposited 2011-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP residues 265-507
|
Not recorded | DGX DIGOXIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；1.2M Na formate, 3% (v/v) 2-Methyl-2,4-pentanediol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.20 Å R-free 0.249 |
| 3B0W Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with digoxin Deposited 2011-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP residues 265-507
|
Not recorded | DGX DIGOXIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；1.2M Na formate, 3% (v/v) 2-Methyl-2,4-pentanediol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.20 Å R-free 0.249 |
| 3KYT Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand Deposited 2009-12-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：lipid binding domain
|
Not recorded | HC2 20-HYDROXYCHOLESTEROL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.35 Å R-free 0.298 |
| 3L0J Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand Deposited 2009-12-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：Retinoic acid-related orphan receptor gamma
|
Not recorded | HC9 (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.283 |
| 3L0L Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand Deposited 2009-12-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
260–507（248 aa）
Fragment：RORgamma
|
Not recorded | HC3 25-HYDROXYCHOLESTEROL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.74 Å R-free 0.252 |
| 3L0L Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand Deposited 2009-12-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
260–507（248 aa）
Fragment：RORgamma
|
Not recorded | HC3 25-HYDROXYCHOLESTEROL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.74 Å R-free 0.252 |
| 4NB6 Crystal structure of the ligand binding domain of RORC with T0901317 Deposited 2013-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
262–507（246 aa）
Fragment：ligand binding domain, UNP residues 262-507
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；292 K；drops were composed of 1uL of RORC-agonist complex (20 mM Trish-HCL pH 7.0, 200 mM NaCl, 4% glycerol, 5 mM DTT) plus 1 uL of well solution (400 mM Na/K tartrate), VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.85 Å R-free 0.270 |
| 4NB6 Crystal structure of the ligand binding domain of RORC with T0901317 Deposited 2013-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
262–507（246 aa）
Fragment：ligand binding domain, UNP residues 262-507
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；292 K；drops were composed of 1uL of RORC-agonist complex (20 mM Trish-HCL pH 7.0, 200 mM NaCl, 4% glycerol, 5 mM DTT) plus 1 uL of well solution (400 mM Na/K tartrate), VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.85 Å R-free 0.270 |
| 4NIE Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand Deposited 2013-11-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–509（247 aa）
Fragment：ligand binding domain, UNP residues 263-509
|
Not recorded | NBH N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide × 1 DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M Ammonium Sulfate, 0.1M Bis-Tris, pH 6.5, 14% (w/v) PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.01 Å R-free 0.247 |
| 4NIE Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand Deposited 2013-11-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–509（247 aa）
Fragment：ligand binding domain, UNP residues 263-509
|
Not recorded | NBH N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide × 1 DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M Ammonium Sulfate, 0.1M Bis-Tris, pH 6.5, 14% (w/v) PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.01 Å R-free 0.247 |
| 4QM0 Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist Deposited 2014-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
262–507（246 aa）
Fragment：unp residues 262-507
|
Not recorded | 39K N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；100 mM Bis-Tris propane pH 8.5, 200- 600 mM Sodium Potassium Tartrate and 10-15% Peg 3350 after 4 days at 19 C, VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.19 Å R-free 0.229 |
| 4QM0 Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist Deposited 2014-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
262–507（246 aa）
Fragment：unp residues 262-507
|
Not recorded | 39K N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；100 mM Bis-Tris propane pH 8.5, 200- 600 mM Sodium Potassium Tartrate and 10-15% Peg 3350 after 4 days at 19 C, VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.19 Å R-free 0.229 |
| 4QM0 Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist Deposited 2014-06-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
262–507（246 aa）
Fragment：unp residues 262-507
Chain C
262–507（246 aa）
Fragment：unp residues 262-507
|
Not recorded | 39K N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；100 mM Bis-Tris propane pH 8.5, 200- 600 mM Sodium Potassium Tartrate and 10-15% Peg 3350 after 4 days at 19 C, VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.19 Å R-free 0.229 |
| 4S14 Crystal structure of the orphan nuclear receptor RORgamma ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8) Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric |
Chain A
262–518（257 aa）
Fragment：ligand-binding domain
|
Not recorded | 4D8 (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；282 K；0.3M Potassium sodium tartrate, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 282K
|
Resolution 3.54 Å R-free 0.219 |
| 4S14 Crystal structure of the orphan nuclear receptor RORgamma ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8) Deposited 2015-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
262–518（257 aa）
Fragment：ligand-binding domain
|
Not recorded | 4D8 (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；282 K；0.3M Potassium sodium tartrate, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 282K
|
Resolution 3.54 Å R-free 0.219 |
| 4WLB Crystal structure of RORc in complex with a partial inverse agonist compound Deposited 2014-10-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
241–486（246 aa）
Fragment：ROR-gamma ligand binding domain
Chain B
241–486（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3QQ N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide × 2 TLA L(+)-TARTARIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；PEG 3350, Sodium formate
|
Resolution 1.70 Å R-free 0.226 |
| 4WLB Crystal structure of RORc in complex with a partial inverse agonist compound Deposited 2014-10-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
241–486（246 aa）
Fragment：ROR-gamma ligand binding domain
Chain B
241–486（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3QQ N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide × 2 TLA L(+)-TARTARIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；PEG 3350, Sodium formate
|
Resolution 1.70 Å R-free 0.226 |
| 4WLB Crystal structure of RORc in complex with a partial inverse agonist compound Deposited 2014-10-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
241–486（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3QQ N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide × 1 TLA L(+)-TARTARIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；PEG 3350, Sodium formate
|
Resolution 1.70 Å R-free 0.226 |
| 4WLB Crystal structure of RORc in complex with a partial inverse agonist compound Deposited 2014-10-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
241–486（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3QQ N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；PEG 3350, Sodium formate
|
Resolution 1.70 Å R-free 0.226 |
| 4WPF Crystal structure of RORc in complex with a phenyl sulfonamide agonist Deposited 2014-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
262–509（248 aa）
Fragment：UNP residues 262-509
|
Not recorded | 3SN N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；0.2M sodium formate, 0.1M Bis Tris propane (pH 6.5), and 20% PEG 3350
|
Resolution 2.20 Å R-free 0.227 |
| 4WPF Crystal structure of RORc in complex with a phenyl sulfonamide agonist Deposited 2014-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
262–509（248 aa）
Fragment：UNP residues 262-509
|
Not recorded | 3SN N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；0.2M sodium formate, 0.1M Bis Tris propane (pH 6.5), and 20% PEG 3350
|
Resolution 2.20 Å R-free 0.227 |
| 4WQP Crystal structure of RORc in complex with a benzyl sulfonamide inverse agonist Deposited 2014-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
262–507（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3SX N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20 mM Tris-HCl pH 7.0, 200 mM NaCl, 4 % Glycerol, 5 mM DTT
|
Resolution 1.99 Å R-free 0.180 |
| 4WQP Crystal structure of RORc in complex with a benzyl sulfonamide inverse agonist Deposited 2014-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
262–507（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3SX N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20 mM Tris-HCl pH 7.0, 200 mM NaCl, 4 % Glycerol, 5 mM DTT
|
Resolution 1.99 Å R-free 0.180 |
| 4WQP Crystal structure of RORc in complex with a benzyl sulfonamide inverse agonist Deposited 2014-10-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
262–507（246 aa）
Fragment：ROR-gamma ligand binding domain
Chain B
262–507（246 aa）
Fragment：ROR-gamma ligand binding domain
|
Not recorded | 3SX N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20 mM Tris-HCl pH 7.0, 200 mM NaCl, 4 % Glycerol, 5 mM DTT
|
Resolution 1.99 Å R-free 0.180 |
| 4XT9 RORgamma (263-509) complexed with GSK2435341A and SRC2 Deposited 2015-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 43V N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.2M Ammonium Sulfate, 0.1M Bis-Tris, pH 6.5, 14% (w/v) PEG 8000
|
Resolution 2.25 Å R-free 0.245 |
| 4YMQ X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist Deposited 2015-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：UNP residues 260-507
|
Not recorded | NA SODIUM ION × 1 GOL GLYCEROL × 1 ZBD 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NaCl 0.5M, PIPES (0.1M)
|
Resolution 2.00 Å R-free 0.238 |
| 4YPQ Crystal structure of the ROR(gamma)t ligand binding domain in complex with 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazol-3-yl)benzoic acid Deposited 2015-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2 M magnesium chloride, 0.1M Tris pH 8.5, 7% PEG 6000
|
Resolution 2.32 Å R-free 0.229 |
| 4ZJR RORgamma in complex with inverse agonist 48 Deposited 2015-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–487（223 aa）
Fragment：ligand binding domain (UNP Residues 265-487)
|
Not recorded | 4P3 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；1.0M Sodium Acetate, 0.2M Sodium Chloride, 0.1M TRIS pH 8.0
|
Resolution 2.70 Å R-free 0.223 |
| 4ZJR RORgamma in complex with inverse agonist 48 Deposited 2015-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–487（223 aa）
Fragment：ligand binding domain (UNP Residues 265-487)
|
Not recorded | 4P3 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；1.0M Sodium Acetate, 0.2M Sodium Chloride, 0.1M TRIS pH 8.0
|
Resolution 2.70 Å R-free 0.223 |
| 4ZJR RORgamma in complex with inverse agonist 48 Deposited 2015-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
265–487（223 aa）
Fragment：ligand binding domain (UNP Residues 265-487)
|
Not recorded | 4P3 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；1.0M Sodium Acetate, 0.2M Sodium Chloride, 0.1M TRIS pH 8.0
|
Resolution 2.70 Å R-free 0.223 |
| 4ZJR RORgamma in complex with inverse agonist 48 Deposited 2015-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
265–487（223 aa）
Fragment：ligand binding domain (UNP Residues 265-487)
|
Not recorded | 4P3 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；1.0M Sodium Acetate, 0.2M Sodium Chloride, 0.1M TRIS pH 8.0
|
Resolution 2.70 Å R-free 0.223 |
| 4ZJW RORgamma in complex with inverse agonist 16 Deposited 2015-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–487（223 aa）
Fragment：ligand binding domain (UNP Residues 265-487)
|
Not recorded | 4P1 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.2M Ammonium Acetate. 15% PEG3350, 0.1M BisTRIS pH 5.5
|
Resolution 2.50 Å R-free 0.250 |
| 4ZJW RORgamma in complex with inverse agonist 16 Deposited 2015-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–487（223 aa）
Fragment：ligand binding domain (UNP Residues 265-487)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.2M Ammonium Acetate. 15% PEG3350, 0.1M BisTRIS pH 5.5
|
Resolution 2.50 Å R-free 0.250 |
| 4ZOM RORgamma in complex with inverse agonist 4j. Deposited 2015-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–466（223 aa）
Fragment：ligand binding domain
|
Not recorded | 4Q3 N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M TRIS pH 8.0, 1.8M Na formate
|
Resolution 2.27 Å R-free 0.240 |
| 4ZOM RORgamma in complex with inverse agonist 4j. Deposited 2015-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–466（223 aa）
Fragment：ligand binding domain
|
Not recorded | 4Q3 N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M TRIS pH 8.0, 1.8M Na formate
|
Resolution 2.27 Å R-free 0.240 |
| 4ZOM RORgamma in complex with inverse agonist 4j. Deposited 2015-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
244–466（223 aa）
Fragment：ligand binding domain
|
Not recorded | 4Q3 N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M TRIS pH 8.0, 1.8M Na formate
|
Resolution 2.27 Å R-free 0.240 |
| 4ZOM RORgamma in complex with inverse agonist 4j. Deposited 2015-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
244–466（223 aa）
Fragment：ligand binding domain
|
Not recorded | 4Q3 N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M TRIS pH 8.0, 1.8M Na formate
|
Resolution 2.27 Å R-free 0.240 |
| 5APH Ligand complex of RORg LBD Deposited 2015-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, UNP RESIDUES 265-507
|
Not recorded | VYI N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.54 Å R-free 0.242 |
| 5APJ Ligand complex of RORg LBD Deposited 2015-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, UNP RESIDUES 265-507
|
Not recorded | 76E 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.08 Å R-free 0.237 |
| 5APK Ligand complex of RORg LBD Deposited 2015-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, UNP RESIDUES 265-507
Chain B
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, UNP RESIDUES 265-507
Chain D
480–492（13 aa）
Fragment：UNP RESIDUES 480-492
|
Not recorded | 76E 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.224 |
| 5AYG Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g Deposited 2015-08-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Not recorded | 4LQ 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M Tris-HCl , pH 7.5, 0.5M Na/K tartrate, 2.5M, MPD
|
Resolution 2.60 Å R-free 0.227 |
| 5AYG Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g Deposited 2015-08-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
261–518（258 aa）
Fragment：UNP residues 261-518
|
Not recorded | 4LQ 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M Tris-HCl , pH 7.5, 0.5M Na/K tartrate, 2.5M, MPD
|
Resolution 2.60 Å R-free 0.227 |
| 5C4O Identification of a Novel Allosteric Binding Site for RORgt Inhibitors Deposited 2015-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–507（241 aa）
Fragment：Ligand-binding residues 267-507
|
Not recorded | 4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid × 1 GOL GLYCEROL × 4 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；290 K；1.2 to 1.8M Ammonium sulfate, 0.1 M Tris HCl
|
Resolution 2.24 Å R-free 0.251 |
| 5C4S Identification of a Novel Allosteric Binding Site for RORgt Inhibitors Deposited 2015-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–507（241 aa）
Fragment：Ligand-binding residues 267-507
|
Not recorded | 4Y5 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；290 K；1.2 to 1.8M Ammonium sulfate, 0.1 M Tris HCl
|
Resolution 2.23 Å R-free 0.261 |
| 5C4T Identification of a Novel Allosteric Binding Site for RORgt Inhibitors Deposited 2015-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–507（241 aa）
Fragment：Ligand-binding residues 267-507
|
Not recorded | 4Y6 (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；290 K；1.2 to 1.8M Ammonium sulfate, 0.1 M Tris HCl
|
Resolution 1.77 Å R-free 0.224 |
| 5C4U Identification of a Novel Allosteric Binding Site for RORgt Inhibitors Deposited 2015-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–507（241 aa）
Fragment：Ligand-binding residues 267-507
|
Not recorded | 4Y7 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；290 K；1.2 to 1.8M Ammonium sulfate, 0.1 M Tris HCl
|
Resolution 2.08 Å R-free 0.277 |
| 5EJV RORy in complex with T090131718 and Coactivator peptide EBI96 Deposited 2015-11-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
259–518（260 aa）
Fragment：Ligand Binding Domain (UNP residues 259-518)
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；1.0M Na Acetate/0.2M NaSCN/0.1M TRIS pH 7.0
|
Resolution 2.58 Å R-free 0.231 |
| 5EJV RORy in complex with T090131718 and Coactivator peptide EBI96 Deposited 2015-11-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
259–518（260 aa）
Fragment：Ligand Binding Domain (UNP residues 259-518)
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；1.0M Na Acetate/0.2M NaSCN/0.1M TRIS pH 7.0
|
Resolution 2.58 Å R-free 0.231 |
| 5ETH RORy in complex with inverse agonist 3. Deposited 2015-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–487（221 aa）
Fragment：Ligand Binding Domain (UNP residues 267-487)
|
Not recorded | 5RT 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；21% PEG3350, 0.2M Ammonium Acetate, 0.1M BisTRIS pH 5.5
|
Resolution 2.80 Å R-free 0.284 |
| 5ETH RORy in complex with inverse agonist 3. Deposited 2015-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
267–487（221 aa）
Fragment：Ligand Binding Domain (UNP residues 267-487)
|
Not recorded | 5RT 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；21% PEG3350, 0.2M Ammonium Acetate, 0.1M BisTRIS pH 5.5
|
Resolution 2.80 Å R-free 0.284 |
| 5G42 Ligand complex of RORg LBD Deposited 2016-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 265-507
|
Not recorded | 4TU 5-chloranyl-2,3-dihydroindole-1-carboxamide × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.72 Å R-free 0.212 |
| 5G43 Ligand complex of RORg LBD Deposited 2016-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 265-507
|
Not recorded | 5IM 2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.58 Å R-free 0.264 |
| 5G44 Ligand complex of RORg LBD Deposited 2016-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 265-507
|
Not recorded | I6G 8-methoxy-2,3-dimethylquinoxalin-5-ol × 1 SWX (4-pyrimidin-5-ylphenyl)methanol × 1 YTZ 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.84 Å R-free 0.229 |
| 5G45 Ligand complex of RORg LBD Deposited 2016-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 265-507
|
Not recorded | A7W 8-AMINO-3-QUINOLINOL × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.07 Å R-free 0.256 |
| 5G46 Ligand complex of RORg LBD Deposited 2016-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 265-507
|
Not recorded | 6VD 2-ETHYL-4(1H)-QUINOLINONE × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.76 Å R-free 0.217 |
| 5IXK RORgamma in complex with inverse agonist BIO399. Deposited 2016-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
268–487（220 aa）
Fragment：Ligand Binding Domain UNP Residue 268-487
|
Not recorded | 6EW N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.1M BisTRIS pH 5.5
0.2M NH3 Acetate
20% PEG3350
|
Resolution 2.35 Å R-free 0.263 |
| 5IXK RORgamma in complex with inverse agonist BIO399. Deposited 2016-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
268–487（220 aa）
Fragment：Ligand Binding Domain UNP Residue 268-487
|
Not recorded | 6EW N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.1M BisTRIS pH 5.5
0.2M NH3 Acetate
20% PEG3350
|
Resolution 2.35 Å R-free 0.263 |
| 5IZ0 RORgamma in complex with agonist BIO592 and Coactivator EBI96 Deposited 2016-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
238–497（260 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 6F1 N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide × 1 CL CHLORIDE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M HEPES pH 8.0
0.2M NaCl
25% PEG3350
|
Resolution 2.63 Å R-free 0.255 |
| 5IZ0 RORgamma in complex with agonist BIO592 and Coactivator EBI96 Deposited 2016-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
238–497（260 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 6F1 N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide × 1 CL CHLORIDE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M HEPES pH 8.0
0.2M NaCl
25% PEG3350
|
Resolution 2.63 Å R-free 0.255 |
| 5IZ0 RORgamma in complex with agonist BIO592 and Coactivator EBI96 Deposited 2016-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
238–497（260 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 6F1 N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide × 1 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M HEPES pH 8.0
0.2M NaCl
25% PEG3350
|
Resolution 2.63 Å R-free 0.255 |
| 5IZ0 RORgamma in complex with agonist BIO592 and Coactivator EBI96 Deposited 2016-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
238–497（260 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 6F1 N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide × 1 CL CHLORIDE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；0.1M HEPES pH 8.0
0.2M NaCl
25% PEG3350
|
Resolution 2.63 Å R-free 0.255 |
| 5K38 Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.05 Å R-free 0.207 |
| 5K38 Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.05 Å R-free 0.207 |
| 5K3L Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with 444 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.75 Å R-free 0.264 |
| 5K3L Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with 444 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.75 Å R-free 0.264 |
| 5K3L Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with 444 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.75 Å R-free 0.264 |
| 5K3L Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with 444 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.75 Å R-free 0.264 |
| 5K3M Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with UUA Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 6Q5 Ursolic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.89 Å R-free 0.295 |
| 5K3M Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with UUA Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 6Q5 Ursolic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.89 Å R-free 0.295 |
| 5K3N Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 6Q6 (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.67 Å R-free 0.285 |
| 5K3N Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 6Q6 (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.67 Å R-free 0.285 |
| 5K3N Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 6Q6 (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.67 Å R-free 0.285 |
| 5K3N Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 Deposited 2016-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
244–486（243 aa）
Fragment：ligand binding domain
|
Not recorded | 6Q6 (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.67 Å R-free 0.285 |
| 5K6E Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919 Deposited 2016-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain, unp residues 265-498
|
Not recorded | 6QP 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.80 Å R-free 0.259 |
| 5K6E Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919 Deposited 2016-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–486（243 aa）
Fragment：ligand binding domain, unp residues 265-498
|
Not recorded | 6QP 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.80 Å R-free 0.259 |
| 5K6E Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919 Deposited 2016-05-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain, unp residues 265-498
Chain B
244–486（243 aa）
Fragment：ligand binding domain, unp residues 265-498
|
Not recorded | 6QP 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.80 Å R-free 0.259 |
| 5K74 Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0655870 Deposited 2016-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–486（243 aa）
Fragment：ligand binding domain, unp residues 265-491
|
Not recorded | 6QW ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.75 Å R-free 0.216 |
| 5K74 Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0655870 Deposited 2016-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–486（243 aa）
Fragment：ligand binding domain, unp residues 265-491
|
Not recorded | 6QW ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；0.4M Potassium sodium tartrate tetrahydrate
|
Resolution 2.75 Å R-free 0.216 |
| 5LWP Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists Deposited 2016-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–506（242 aa）
|
Not recorded | 79U 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；278 K；0.1M Hepes pH8.5, 0.1M MgCl2, 7% PEG6000
|
Resolution 2.40 Å R-free 0.253 |
| 5M96 Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists Deposited 2016-10-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–491（229 aa）
Fragment：C-terminal domain, ligand binding domain, UNP residues 263-491
|
Mutation：C455S | Q6Y ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.75M NaFormate, 0.1M PIPES
|
Resolution 1.77 Å R-free 0.208 |
| 5M96 Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists Deposited 2016-10-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
263–491（229 aa）
Fragment：C-terminal domain, ligand binding domain, UNP residues 263-491
|
Mutation：C455S | Q6Y ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.75M NaFormate, 0.1M PIPES
|
Resolution 1.77 Å R-free 0.208 |
| 5NI5 Ligand complex of RORg LBD Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | 8YB ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.1M Bis tris pH 6.25, 0.1 M NaCl, 2M NaFormate
|
Resolution 2.30 Å R-free 0.265 |
| 5NI7 Ligand complex of RORg LBD Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | 8Y8 ~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.1M Bis tris pH 6.25, 0.1 M NaCl, 2M NaFormate
|
Resolution 2.45 Å R-free 0.258 |
| 5NI8 Ligand complex of RORg LBD Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | 8Y2 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.1M Bis tris pH 6.25, 0.1 M NaCl, 2M NaFormate
|
Resolution 1.94 Å R-free 0.262 |
| 5NIB Ligand complex of RORg LBD Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | 8Y5 ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.1M Bis tris pH 6.25, 0.1 M NaCl, 2M NaFormate
|
Resolution 1.82 Å R-free 0.227 |
| 5NTI Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 2.40 Å R-free 0.233 |
| 5NTI Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 2.40 Å R-free 0.233 |
| 5NTI Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 2.40 Å R-free 0.233 |
| 5NTI Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 2.40 Å R-free 0.233 |
| 5NTK Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–491（229 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 99N [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；20% PEG 3350, 0.1M MES
|
Resolution 1.90 Å R-free 0.246 |
| 5NTK Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
263–491（229 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 99N [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；20% PEG 3350, 0.1M MES
|
Resolution 1.90 Å R-free 0.246 |
| 5NTN Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98H (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 1.90 Å R-free 0.225 |
| 5NTN Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98H (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 1.90 Å R-free 0.225 |
| 5NTN Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98H (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 1.90 Å R-free 0.225 |
| 5NTN Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98H (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14% PEG 3350, 0.04M NaFormate
|
Resolution 1.90 Å R-free 0.225 |
| 5NTP Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98E (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；30% Jeffamine ED-2001, 0.1M HEPES
|
Resolution 1.70 Å R-free 0.227 |
| 5NTQ Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；15% Tacsimate, 4% PEG3350, 0.1M HEPES
|
Resolution 2.26 Å R-free 0.257 |
| 5NTQ Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；15% Tacsimate, 4% PEG3350, 0.1M HEPES
|
Resolution 2.26 Å R-free 0.257 |
| 5NTW Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98N (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；24% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.64 Å R-free 0.222 |
| 5NTW Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98N (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；24% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.64 Å R-free 0.222 |
| 5NTW Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98N (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；24% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.64 Å R-free 0.222 |
| 5NTW Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 98N (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；24% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.64 Å R-free 0.222 |
| 5NU1 Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 8YB ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；23% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.85 Å R-free 0.256 |
| 5NU1 Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds Deposited 2017-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | 8YB ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；23% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.85 Å R-free 0.256 |
| 5UFO Structure of RORgt bound to Deposited 2017-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 87J (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；1.35M NaFormate, 0.1M Hepes pH7, 3%MPD
|
Resolution 2.80 Å R-free 0.243 |
| 5UFR Structure of RORgt bound to Deposited 2017-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 88J (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；1.4M NaAcetate, 100mM MES pH 6.5
|
Resolution 2.07 Å R-free 0.254 |
| 5UFR Structure of RORgt bound to Deposited 2017-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 88J (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；1.4M NaAcetate, 100mM MES pH 6.5
|
Resolution 2.07 Å R-free 0.254 |
| 5UHI Structure of RORgt bound to Deposited 2017-01-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 8A4 (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；12% 8K PEG, 100mM HEPES pH7.5
|
Resolution 3.20 Å R-free 0.318 |
| 5UHI Structure of RORgt bound to Deposited 2017-01-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 8A4 (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；12% 8K PEG, 100mM HEPES pH7.5
|
Resolution 3.20 Å R-free 0.318 |
| 5VB3 X-ray structure of nuclear receptor ROR-gammat Ligand Binding Domain + SRC2 peptide Deposited 2017-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：residues 260-507
|
Not recorded | NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M)
|
Resolution 1.95 Å R-free 0.230 |
| 5VB5 X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide Deposited 2017-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：residues 260-507
|
Not recorded | NA SODIUM ION × 1 92A N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M)
|
Resolution 2.23 Å R-free 0.234 |
| 5VB6 X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide Deposited 2017-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：residues 260-507
|
Not recorded | NA SODIUM ION × 1 927 N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M)
|
Resolution 2.04 Å R-free 0.207 |
| 5VB7 X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide Deposited 2017-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：residues 260-507
|
Not recorded | NA SODIUM ION × 1 921 N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M)
|
Resolution 2.33 Å R-free 0.216 |
| 5VQK X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide Deposited 2017-05-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：residues 260-507
|
Not recorded | 9GV 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M), PH 7.0
|
Resolution 3.10 Å R-free 0.246 |
| 5VQL X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide Deposited 2017-05-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
Fragment：residues 260-507
|
Not recorded | NA SODIUM ION × 1 9GS 5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M), PH 7.0
|
Resolution 2.70 Å R-free 0.251 |
| 5W4R Structure of RORgt bound to a tertiary alcohol Deposited 2017-06-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
265–481（217 aa）
Fragment：UNP residues 265-481
Chain B
265–481（217 aa）
Fragment：UNP residues 265-481
|
Not recorded | 9WD 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；12% 8K PEG, 100mM HEPES pH7.5
|
Resolution 3.00 Å R-free 0.245 |
| 5X8Q Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. Deposited 2017-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 |
| 5X8S Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid. Deposited 2017-03-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
Chain B
261–518（258 aa）
Fragment：UNP residues 261-518
|
Not recorded | 6Q5 Ursolic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1M Hepes pH7.5, 5% PEG4000, temperature 295K
|
Resolution 2.20 Å R-free 0.235 |
| 5X8U Crystal Structure of the wild Human ROR gamma Ligand Binding Domain. Deposited 2017-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M Sodium acetate pH8.0, 4M ammonium acetate
|
Resolution 2.00 Å R-free 0.247 |
| 5X8W Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain. Deposited 2017-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M Sodium acetate pH8.0, 4M ammonium acetate
|
Resolution 2.30 Å R-free 0.230 |
| 5X8X Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. Deposited 2017-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A,R473A | 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 |
| 5YP5 Crystal structure of RORgamma complexed with SRC2 and compound 5d Deposited 2017-11-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
Fragment：UNP residues 265-507
|
Not recorded | 4CZ 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M Ammonium Sulfate, 0.1M Bis-Tris, pH 6.5, 14% (w/v) PEG 8000
|
Resolution 2.65 Å R-free 0.253 |
| 5YP6 RORgamma (263-509) complexed with SRC2 and Compound 6 Deposited 2017-11-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | 4CX N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M Ammonium Sulfate, 0.1M Bis-Tris, pH 6.5, 14%(w/v) PEG 8000
|
Resolution 2.20 Å R-free 0.254 |
| 5ZA1 Ligand complex of RORgt LBD Deposited 2018-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–494（230 aa）
Fragment：UNP residues 265-494
|
Not recorded | 9A0 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide × 1 EDO 1,2-ETHANEDIOL × 5 DMF DIMETHYLFORMAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M BisTris propane pH6.5, 0.9M Ammonium tartrate
|
Resolution 2.52 Å R-free 0.256 |
| 5ZA1 Ligand complex of RORgt LBD Deposited 2018-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–494（230 aa）
Fragment：UNP residues 265-494
|
Not recorded | 9A0 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide × 1 EDO 1,2-ETHANEDIOL × 4 DMF DIMETHYLFORMAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M BisTris propane pH6.5, 0.9M Ammonium tartrate
|
Resolution 2.52 Å R-free 0.256 |
| 6A22 Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 |
| 6B30 Structure of RORgt in complex with a novel inverse agonist 1 Deposited 2017-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–479（215 aa）
|
Not recorded | CFG N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)
|
Resolution 2.69 Å R-free 0.234 |
| 6B30 Structure of RORgt in complex with a novel inverse agonist 1 Deposited 2017-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–479（215 aa）
|
Not recorded | CFG N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)
|
Resolution 2.69 Å R-free 0.234 |
| 6B31 Structure of RORgt in complex with a novel inverse agonist 2 Deposited 2017-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–492（228 aa）
|
Not recorded | CFJ (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)
|
Resolution 3.18 Å R-free 0.245 |
| 6B31 Structure of RORgt in complex with a novel inverse agonist 2 Deposited 2017-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–492（228 aa）
|
Not recorded | CFJ (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)
|
Resolution 3.18 Å R-free 0.245 |
| 6B33 Structure of RORgt in complex with a novel inverse agonist 3 Deposited 2017-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–482（218 aa）
|
Not recorded | CF7 (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)
|
Resolution 2.48 Å R-free 0.239 |
| 6B33 Structure of RORgt in complex with a novel inverse agonist 3 Deposited 2017-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–482（218 aa）
|
Not recorded | CF7 (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)
|
Resolution 2.48 Å R-free 0.239 |
| 6BN6 IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS Deposited 2017-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：Ligand-binding domain
|
Not recorded | XGH 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；273 K
|
Resolution 2.40 Å R-free 0.225 |
| 6BN6 IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS Deposited 2017-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–508（244 aa）
Fragment：Ligand-binding domain
|
Not recorded | XGH 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；273 K
|
Resolution 2.40 Å R-free 0.225 |
| 6BR2 Structure of RORgt in complex with a novel isoquinoline inverse agonist. Deposited 2017-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–479（215 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 E3S (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5
|
Resolution 3.18 Å R-free 0.227 |
| 6BR2 Structure of RORgt in complex with a novel isoquinoline inverse agonist. Deposited 2017-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–479（215 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 E3S (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5
|
Resolution 3.18 Å R-free 0.227 |
| 6BR3 Structure of RORgt in complex with a novel inverse agonist TAK-828. Deposited 2017-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
244–459（216 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 E3V {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；3%MDP, 1.6M NaFormate, 0.1M HEPES pH 7.5
|
Resolution 3.00 Å R-free 0.239 |
| 6BR3 Structure of RORgt in complex with a novel inverse agonist TAK-828. Deposited 2017-11-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
244–459（216 aa）
Chain B
244–459（216 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 E3V {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；3%MDP, 1.6M NaFormate, 0.1M HEPES pH 7.5
|
Resolution 3.00 Å R-free 0.239 |
| 6BR3 Structure of RORgt in complex with a novel inverse agonist TAK-828. Deposited 2017-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
244–459（216 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 E3V {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；3%MDP, 1.6M NaFormate, 0.1M HEPES pH 7.5
|
Resolution 3.00 Å R-free 0.239 |
| 6CN5 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION Deposited 2018-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
259–518（260 aa）
Fragment：ligand binding domain
|
Not recorded | F7M 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；298 K；1.8-2.5M Na formate, 0.1 MTris-HCl pH 7.5-8.0, 3% methyl pentane diol
|
Resolution 2.30 Å R-free 0.222 |
| 6CN5 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION Deposited 2018-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
259–518（260 aa）
Fragment：ligand binding domain
|
Not recorded | F7M 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；298 K；1.8-2.5M Na formate, 0.1 MTris-HCl pH 7.5-8.0, 3% methyl pentane diol
|
Resolution 2.30 Å R-free 0.222 |
| 6CN6 RORC2 LBD complexed with compound 34 Deposited 2018-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
259–517（259 aa）
Fragment：ligand binding domain
|
Mutation：C278S, C345S | F7J 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.7；298 K；0.1 M Tris pH 8.7, 27% ethanol
|
Resolution 2.45 Å R-free 0.241 |
| 6CVH Identification and biological evaluation of thiazole-based inverse agonists of RORgt Deposited 2018-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–489（225 aa）
|
Not recorded | FJG trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.35M NaFormate, 0.1M Hepes pH7, 3%MPD
|
Resolution 3.50 Å R-free 0.310 |
| 6E3E Structure of RORgt in complex with a novel inverse agonist. Deposited 2018-07-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–481（217 aa）
|
Not recorded | SO4 SULFATE ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 HQ7 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5
|
Resolution 2.47 Å R-free 0.213 |
| 6E3E Structure of RORgt in complex with a novel inverse agonist. Deposited 2018-07-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–481（217 aa）
|
Not recorded | SO4 SULFATE ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 HQ7 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5
|
Resolution 2.47 Å R-free 0.213 |
| 6E3G Structure of RORgt in complex with a novel agonist. Deposited 2018-07-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–507（245 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 HOJ (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；20% PEG3350, 0.2M AmmNitrate, 0.1M Citrate pH 6.0
|
Resolution 2.10 Å R-free 0.243 |
| 6E3G Structure of RORgt in complex with a novel agonist. Deposited 2018-07-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–507（245 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 HOJ (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；20% PEG3350, 0.2M AmmNitrate, 0.1M Citrate pH 6.0
|
Resolution 2.10 Å R-free 0.243 |
| 6ESN Ligand complex of RORg LBD Deposited 2017-10-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
244–486（243 aa）
|
Not recorded | BWE (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；297 K；~1.3M NaFormate 0.1M Hepes pH 7-7.5
|
Resolution 1.84 Å R-free 0.261 |
| 6FGQ Ligand complex of RORg LBD Deposited 2018-01-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | D9N methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；273 K；1.3M LiSO4 0.1M MgCl2 0.1M Hepes pH 7
|
Resolution 2.37 Å R-free 0.242 |
| 6FGQ Ligand complex of RORg LBD Deposited 2018-01-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
|
Not recorded | D9N methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；273 K；1.3M LiSO4 0.1M MgCl2 0.1M Hepes pH 7
|
Resolution 2.37 Å R-free 0.242 |
| 6FZU RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A Deposited 2018-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EE8 ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.80 Å R-free 0.251 |
| 6FZU RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A Deposited 2018-03-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EE8 ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.80 Å R-free 0.251 |
| 6G05 RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A Deposited 2018-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EF5 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.90 Å R-free 0.248 |
| 6G05 RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A Deposited 2018-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EF5 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.90 Å R-free 0.248 |
| 6G07 RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A Deposited 2018-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EEZ ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.66 Å R-free 0.233 |
| 6G07 RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A Deposited 2018-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EEZ ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.66 Å R-free 0.233 |
| 6G07 RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A Deposited 2018-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EEZ ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.66 Å R-free 0.233 |
| 6G07 RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A Deposited 2018-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
263–518（256 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | EEZ ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS
|
Resolution 1.66 Å R-free 0.233 |
| 6IVX Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Deposited 2018-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
|
Mutation：K469A, R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
261–518（258 aa）
|
Mutation：K469A, R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
261–518（258 aa）
|
Mutation：K469A, R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
261–518（258 aa）
|
Mutation：K469A, R473A | 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 |
| 6J1L Crystal Structure Analysis of the ROR gamma(C455E) Deposited 2018-12-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
262–507（246 aa）
|
Mutation：C455E | B6L 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG8000, 0.2M (NH4)2SO4,0.1M BisTris, PH7.2
|
Resolution 2.30 Å R-free 0.226 |
| 6J1L Crystal Structure Analysis of the ROR gamma(C455E) Deposited 2018-12-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
262–507（246 aa）
|
Mutation：C455E | B6L 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG8000, 0.2M (NH4)2SO4,0.1M BisTris, PH7.2
|
Resolution 2.30 Å R-free 0.226 |
| 6J1L Crystal Structure Analysis of the ROR gamma(C455E) Deposited 2018-12-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
262–507（246 aa）
|
Mutation：C455E | B6L 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG8000, 0.2M (NH4)2SO4,0.1M BisTris, PH7.2
|
Resolution 2.30 Å R-free 0.226 |
| 6J3N RORgammat LBD complexed with Ursonic Acid and SRC2.2 Deposited 2019-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–509（245 aa）
|
Not recorded | B8F (5beta)-3-oxours-12-en-28-oic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；20% PEG3350 0.2M CaCl2
|
Resolution 1.99 Å R-free 0.233 |
| 6LO9 Crystal structure of RORgammat with ligand C46D bound Deposited 2020-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
|
Not recorded | ENU 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；8% PEG4000, 0.4M NaCl, 0.1M PIPES, pH6.5
|
Resolution 1.86 Å R-free 0.227 |
| 6LOA Crystal structure of RORgammat with ligand C46D bound Deposited 2020-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
|
Not recorded | ENR 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG4000(6%),0.4M sodium chloride , 0.1M PIPES, pH6.5
|
Resolution 2.50 Å R-free 0.254 |
| 6LOB Crystal structure of RORgammat with ligand C46D bound Deposited 2020-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
|
Not recorded | EO0 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；8% PEG 4000, 0.4M NaCl, 0.1M PIPES pH6.5
|
Resolution 2.40 Å R-free 0.251 |
| 6LOC Crystal structure of RORgammat with ligand C46D bound Deposited 2020-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
260–507（248 aa）
|
Not recorded | EKL 6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；8% PEG4000, 0.4M NaCl, 0.1M PIPES pH6.5
|
Resolution 2.20 Å R-free 0.251 |
| 6NAD Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt Deposited 2018-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | KHY (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；1.35M NaFormate, 0.1M Hepes pH7, 3%MPD
|
Resolution 2.90 Å R-free 0.234 |
| 6NAD Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt Deposited 2018-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
|
Not recorded | KHY (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；1.35M NaFormate, 0.1M Hepes pH7, 3%MPD
|
Resolution 2.90 Å R-free 0.234 |
| 6NWS RORgamma Ligand Binding Domain Deposited 2019-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：ligand binding domain (UNP residues 265-507)
|
Not recorded | L77 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；295 K；0.1 M sodium phosphate, pH 7.4, 0.5-0.7 M sodium chloride, 4-6% PEG4000, 3% DMSO
|
Resolution 2.44 Å R-free 0.297 |
| 6NWT RORgamma Ligand Binding Domain Deposited 2019-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：ligand binding domain (UNP residues 265-507)
|
Not recorded | L7P 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；295 K；100-250 mM ammonium sulfate, 10-25% PEG3350, 100 mM Tris, pH 8.0
|
Resolution 2.35 Å R-free 0.214 |
| 6NWT RORgamma Ligand Binding Domain Deposited 2019-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
265–507（243 aa）
Fragment：ligand binding domain (UNP residues 265-507)
|
Not recorded | L7P 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；295 K；100-250 mM ammonium sulfate, 10-25% PEG3350, 100 mM Tris, pH 8.0
|
Resolution 2.35 Å R-free 0.214 |
| 6NWU RORgamma Ligand Binding Domain Deposited 2019-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
Fragment：ligand binding domain (UNP residues 265-507)
|
Not recorded | L7J 6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；295 K；0.1 M sodium phosphate, pH 7.4, 0.5-0.7 M sodium chloride, 4-6% PEG4000, 3% DMSO
|
Resolution 3.20 Å R-free 0.276 |
| 6O98 Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor Deposited 2019-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：ligand-binding domain (UNP residues 265-508)
|
Not recorded | L8A 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；unspecified
|
Resolution 2.29 Å R-free 0.276 |
| 6O98 Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor Deposited 2019-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–508（244 aa）
Fragment：ligand-binding domain (UNP residues 265-508)
|
Not recorded | L8A 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；unspecified
|
Resolution 2.29 Å R-free 0.276 |
| 6P9F Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor Deposited 2019-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：ligand-binding domain (UNP residues 265-508) fused to SRC peptide (UNP residues 683-696)
|
Not recorded | O5A trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-26% PEG3350, 0.2 M magnesium chloride, 0.1 M Bis-Tris pH 5.5-6.5
|
Resolution 2.80 Å R-free 0.223 |
| 6P9F Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor Deposited 2019-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–508（244 aa）
Fragment：ligand-binding domain (UNP residues 265-508) fused to SRC peptide (UNP residues 683-696)
|
Not recorded | O5A trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-26% PEG3350, 0.2 M magnesium chloride, 0.1 M Bis-Tris pH 5.5-6.5
|
Resolution 2.80 Å R-free 0.223 |
| 6Q2W Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist Deposited 2018-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–487（221 aa）
|
Not recorded | HBW (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1M MgCl2, 0.1M Mes pH 6, 8% w/v PEG 6000
|
Resolution 1.99 Å R-free 0.232 |
| 6Q2W Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist Deposited 2018-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
267–487（221 aa）
|
Not recorded | HBW (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1M MgCl2, 0.1M Mes pH 6, 8% w/v PEG 6000
|
Resolution 1.99 Å R-free 0.232 |
| 6Q6M RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors Deposited 2018-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | HJW ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；298 K；0.5% PEG MME 5k (w/v), 0.6 M KNa Tartrate 0.1M TRIS
|
Resolution 2.35 Å R-free 0.271 |
| 6Q6O RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors Deposited 2018-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | HKE propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate × 1 CHD CHOLIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.8；298 K；0.5% PEG MME 5k (w/v), 0.74M KNa Tartrate 0.1M TRIS
|
Resolution 2.30 Å R-free 0.243 |
| 6Q7A RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors Deposited 2018-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | HKZ 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.8；298 K；0.5% PEG MME 5k (w/v), 0.4M KNa Tartrate, 0.1M TRIS
|
Resolution 2.20 Å R-free 0.251 |
| 6Q7H RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors Deposited 2018-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
263–499（237 aa）
Fragment：C-terminal domain, ligand binding domain
|
Mutation：C455S | HL8 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.4；298 K；0.5% PEG MME 5k (w/v), 0.4M KNa Tartrate, 0.1M TRIS
|
Resolution 2.30 Å R-free 0.249 |
| 6R7A Ligand complex of RORg LBD Deposited 2019-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
244–486（243 aa）
|
Not recorded | JUE ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；~1.3M NaAcetate pH 7 0.1M Bis-Tris pH 7
|
Resolution 2.13 Å R-free 0.237 |
| 6R7J Ligand complex of RORg LBD Deposited 2019-03-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
244–486（243 aa）
|
Not recorded | JUN (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide × 1 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；~1.3M NaFormate 0.1M Hepes pH 7-7.5
|
Resolution 1.84 Å R-free 0.249 |
| 6R7K Ligand complex of RORg LBD Deposited 2019-03-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
244–486（243 aa）
|
Not recorded | JUH (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；~1.3M NaFormate 0.1M Hepes pH 8.2
|
Resolution 1.54 Å R-free 0.213 |
| 6SAL ROR(gamma)t ligand binding domain in complex with allosteric ligand FM26 Deposited 2019-07-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | L3E 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；1.6 M AmSO4, 0.1 M Tris
|
Resolution 1.61 Å R-free 0.203 |
| 6SLZ Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist Deposited 2019-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
261–507（247 aa）
|
Not recorded | LK8 (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.2M NH4 formate, 20% w/v PEG 3350
|
Resolution 2.20 Å R-free 0.278 |
| 6SLZ Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist Deposited 2019-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
261–507（247 aa）
|
Not recorded | LK8 (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.2M NH4 formate, 20% w/v PEG 3350
|
Resolution 2.20 Å R-free 0.278 |
| 6T4G ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand FM26 Deposited 2019-10-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | CLR CHOLESTEROL × 1 L3E 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.2M AmSO4 + 0.1M Tris
|
Resolution 1.93 Å R-free 0.213 |
| 6T4I ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand MRL871 Deposited 2019-10-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | CLR CHOLESTEROL × 1 4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M MgCl2 + 6% PEG6K + 0.1M Tris
|
Resolution 1.84 Å R-free 0.215 |
| 6T4J ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26 Deposited 2019-10-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | MHQ desmosterol × 1 L3E 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.2M AmSO4 + 0.1M Tris
|
Resolution 1.79 Å R-free 0.197 |
| 6T4K ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand MRL871 Deposited 2019-10-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | MHQ desmosterol × 1 4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M MgCl2 + 6% PEG6K + 0.1M Tris
|
Resolution 1.89 Å R-free 0.205 |
| 6T4T ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26 Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–507（241 aa）
|
Not recorded | GOL GLYCEROL × 2 L3E 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid × 1 HCD (3alpha,8alpha)-cholest-5-ene-3,20-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；none - crystallized in storage buffer upon evaporation
|
Resolution 1.62 Å R-free 0.174 |
| 6T4U ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871 Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
268–507（240 aa）
|
Not recorded | GOL GLYCEROL × 1 HCD (3alpha,8alpha)-cholest-5-ene-3,20-diol × 1 4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；none - crystallized in storage buffer upon evaporation
|
Resolution 2.00 Å R-free 0.228 |
| 6T4W ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand Glenmark Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
268–507（240 aa）
|
Not recorded | GOL GLYCEROL × 2 MJE 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid × 1 HCD (3alpha,8alpha)-cholest-5-ene-3,20-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；none - crystallized in storage buffer upon evaporation
|
Resolution 1.71 Å R-free 0.200 |
| 6T4X ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26 Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | HC3 25-HYDROXYCHOLESTEROL × 1 L3E 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1M Tris
|
Resolution 1.48 Å R-free 0.185 |
| 6T4Y ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand MRL871 Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | HC3 25-HYDROXYCHOLESTEROL × 1 4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1M Tris
|
Resolution 1.95 Å R-free 0.215 |
| 6T50 ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand Glenmark Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | HC3 25-HYDROXYCHOLESTEROL × 1 MJE 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M MgCl2 + 6% PEG6K + 0.1M Tris
|
Resolution 1.87 Å R-free 0.210 |
| 6TLM ROR(gamma)t ligand binding domain in complex with allosteric ligand compound 13 (Glenmark) Deposited 2019-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | MJE 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.6M AmSO4 + 0.1M Tris (pH=8.5)
|
Resolution 2.32 Å R-free 0.252 |
| 6TLQ ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark Deposited 2019-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | CLR CHOLESTEROL × 1 MJE 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1M Tris
|
Resolution 1.76 Å R-free 0.212 |
| 6TLT ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand Glenmark Deposited 2019-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | MJE 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid × 1 MHQ desmosterol × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1M Tris
|
Resolution 2.11 Å R-free 0.235 |
| 6U25 CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST Deposited 2019-08-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：LIGAND-BINDING DOMAIN (UNP RESIDUES 265-508) FUSED TO SRC PEPTIDE (UNP RESIDUES 683-696)
|
Not recorded | O5B trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-26% PEG3350, 0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5-6.5
|
Resolution 2.61 Å R-free 0.247 |
| 6UCG Retinoic acid receptor-related orphan receptor (ROR) gamma in complex with allosteric compound 28 Deposited 2019-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
267–507（241 aa）
|
Not recorded | Q3Y (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.2 to 1.8 M ammonium sulfate and 0.1 M Tris-HCl, pH 8.0 to 9.0
|
Resolution 2.87 Å R-free 0.260 |
| 6VQF CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244- 487)-L6-SRC1(678-692)) IN COMPLEX WITH AN INVERSE AGONIST Deposited 2020-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | R7V (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-26% PEG3350, 0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5-6.5,
|
Resolution 2.00 Å R-free 0.241 |
| 6W9H SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS Deposited 2020-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | TKJ 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；protein at 8-10mg/ml, with 0.2M MgCl2, 22% PEG3350, 0.1M Bis-Tris pH 5.5
|
Resolution 2.00 Å R-free 0.258 |
| 6W9I SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS Deposited 2020-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | Z7D 1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；protein at 8-10mg/ml, with 0.2M MgCl2, 22% PEG3350, 0.1M Bis-Tris pH 5.5
|
Resolution 1.61 Å R-free 0.235 |
| 6XAE SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS Deposited 2020-06-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | Z7F trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；295 K；PROTEIN AT 8-10MG/ML, WITH 0.2M MGCL2,
22% PEG3350, 0.1M BIS-TRIS PH 5.5, PH 0, VAPOR DIFFUSION,
HANGING DROP, TEMPERATURE 295K
|
Resolution 2.26 Å R-free 0.265 |
| 6XFV CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST Deposited 2020-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | V27 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.0M NaAcetate, 0.3 M NaSCN, 0.1M Tris pH 8.0
|
Resolution 2.15 Å R-free 0.277 |
| 6XFV CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST Deposited 2020-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–508（244 aa）
|
Not recorded | V27 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.0M NaAcetate, 0.3 M NaSCN, 0.1M Tris pH 8.0
|
Resolution 2.15 Å R-free 0.277 |
| 7E3M RORgamma LBD complexed with Panaxatriol and SRC2.2 Deposited 2021-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | HVL (3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；20% PEG3350 0.2M CaCl2
|
Resolution 2.80 Å R-free 0.269 |
| 7JH2 CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST Deposited 2020-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | VBG 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；NULL
|
Resolution 2.37 Å R-free 0.225 |
| 7JH2 CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST Deposited 2020-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–508（244 aa）
|
Not recorded | VBG 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；NULL
|
Resolution 2.37 Å R-free 0.225 |
| 7JTM CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST Deposited 2020-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | VK7 trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；PROTEIN AT 8-10MG/ML, WITH 0.2M MGCL2, 22% PEG3350, 0.1M BIS-TRIS PH 5.5
|
Resolution 2.43 Å R-free 0.251 |
| 7JYM CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST Deposited 2020-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：;LIGAND-BINDING DOMAIN (UNP RESIDUES 265-508) FUSED TO SRC PEPTIDE (UNP RESIDUES 683-696),LIGAND-BINDING DOMAIN (UNP RESIDUES 265-508) FUSED TO SRC PEPTIDE (UNP RESIDUES 683-696)
;
|
Not recorded | Z8I (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20-26% PEG3350, 0.2 M MAGNESIUM
CHLORIDE, 0.1 M BIS-TRIS PH 5.5-6.5, VAPOR DIFFUSION, HANGING
DROP, TEMPERATURE 298K
|
Resolution 3.05 Å R-free 0.264 |
| 7KCO ROR gamma in complex with SCR2 and compound 3 Deposited 2020-10-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
262–507（246 aa）
Chain B
262–507（246 aa）
|
Not recorded | WB7 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；PEG 3350, Ammonium Tartrate
|
Resolution 1.86 Å R-free 0.231 |
| 7KQJ CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST Deposited 2020-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | Z8G N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；2% PEG3350,
0.2 M MAGNESIUM CHLORIDE,
0.1 M BIS-TRIS PH 5.5,
VAPOR DIFFUSION,
HANGING DROP,
TEMPERATURE 298K
|
Resolution 2.65 Å R-free 0.254 |
| 7KXD CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH {3,5-DICHLORO-4-[4-METHOXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}METHANOL Deposited 2020-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | Z7G {3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG3350,
0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 1.62 Å R-free 0.239 |
| 7KXE CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH {3,5-DICHLORO-4-[4-METHOXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}METHANOL Deposited 2020-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | Z7H N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；22% PEG3350,
0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 2.42 Å R-free 0.241 |
| 7KXF CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH {3,5-DICHLORO-4-[4-METHOXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}METHANOL Deposited 2020-12-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
|
Not recorded | Z7I N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG3350,
0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5,
VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 2.14 Å R-free 0.234 |
| 7LUK CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST Deposited 2021-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–508（244 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | YDY (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG3350, 0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5,
|
Resolution 2.09 Å R-free 0.234 |
| 7NEC ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 Deposited 2021-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Mutation：C445H | U95 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1 Tris (pH 8.5)
|
Resolution 1.95 Å R-free 0.235 |
| 7NP5 ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216 Deposited 2021-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Mutation：C455H | UKB 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1M Tris (pH8.5)
|
Resolution 1.55 Å R-free 0.270 |
| 7NP6 ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 Deposited 2021-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Mutation：C455H | UK8 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.6M AmSO4 + 0.1M Tris (pH 8.5)
|
Resolution 1.84 Å R-free 0.245 |
| 7NPC ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 Deposited 2021-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
268–507（240 aa）
|
Not recorded | ULT 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293.15 K；1.6 M AmSO4, 0.1 M Tris
|
Resolution 1.47 Å R-free 0.197 |
| 7OFI Ligand complex of RORg LBD Deposited 2021-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | VCK (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；soaking
|
Resolution 1.95 Å R-free 0.227 |
| 7OFK Ligand complex of RORg LBD Deposited 2021-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
265–507（243 aa）
|
Not recorded | VCH (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；soaking
|
Resolution 1.61 Å R-free 0.230 |
| 7QP4 Complex of a Gemini-cholesterol analogue with Retinoid-related Orphan Receptor gamma Deposited 2022-01-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
264–518（255 aa）
Chain B
264–518（255 aa）
|
Not recorded | ACT ACETATE ION × 4 ECK (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.8M NH4 acetate, 0.1M Hepes pH = 7.5
|
Resolution 2.30 Å R-free 0.237 |
| 7W3P Crystal structure of RORgamma in complex with natural inverse agonist Deposited 2021-11-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
262–507（246 aa）
|
Not recorded | 88K (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M BIS-TRIS pH 5.5, 3.0M Sodium chloride
|
Resolution 1.77 Å R-free 0.234 |
| 7W3Q Crystal structure of RORgamma in complex with natural inverse agonist Deposited 2021-11-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
262–507（246 aa）
|
Not recorded | 97I (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.2M Magnesium chloride hexahydrate, 0.1M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.00 Å R-free 0.265 |
| 7XQE Crystal Structure of human RORgamma (C455E) LBD in complex with compound XY039 Deposited 2022-05-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
262–507（246 aa）
|
Not recorded | H4I 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide × 2 GOL GLYCEROL × 4 EOH ETHANOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.3M Tris pH 8.5, 16% v/v Ethanol, 4% w/v Polyethylene glycol 3350
|
Resolution 2.57 Å R-free 0.277 |
| 7XQE Crystal Structure of human RORgamma (C455E) LBD in complex with compound XY039 Deposited 2022-05-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
262–507（246 aa）
|
Not recorded | H4I 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.3M Tris pH 8.5, 16% v/v Ethanol, 4% w/v Polyethylene glycol 3350
|
Resolution 2.57 Å R-free 0.277 |
| 8FAV HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 5 ANDINDAZOLE ACID BOUND IN H12-POCKET Deposited 2022-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
259–517（259 aa）
|
Mutation：C278S, C345S | LKY 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide × 1 4Y5 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000
|
Resolution 1.85 Å R-free 0.233 |
| 8FAV HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 5 ANDINDAZOLE ACID BOUND IN H12-POCKET Deposited 2022-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
259–517（259 aa）
|
Mutation：C278S, C345S | LKY 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide × 1 4Y5 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000
|
Resolution 1.85 Å R-free 0.233 |
| 8FB1 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET Deposited 2022-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
259–517（259 aa）
|
Mutation：C278S, C345S | XNR N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide × 1 4Y5 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000
|
Resolution 2.18 Å R-free 0.253 |
| 8FB1 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET Deposited 2022-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
259–517（259 aa）
|
Mutation：C278S, C345S | XNR N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide × 1 4Y5 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000
|
Resolution 2.18 Å R-free 0.253 |
| 8FB2 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET Deposited 2022-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
259–517（259 aa）
|
Mutation：C278S, C345S | XO5 (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione × 1 XNX 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000
|
Resolution 2.30 Å R-free 0.230 |
| 8FB2 HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET Deposited 2022-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
259–517（259 aa）
|
Mutation：C278S, C345S | XO5 (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione × 1 XNX 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000
|
Resolution 2.30 Å R-free 0.230 |
| 8GXP Complex structure of RORgama with betulinic acid Deposited 2022-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | 06L Betulinic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；0.35M NaH2PO4, 0.65M KH2PO4, pH6.9
|
Resolution 2.45 Å R-free 0.262 |
| 8X7E Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151 Deposited 2023-11-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
261–518（258 aa）
Fragment：UNP residues 261-518
|
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 |
| 8XU5 The Crystal Structure of RORgT from Biortus. Deposited 2024-01-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.2M sodium formate, 3% MPD, 0.1M HEPES pH 7.4+ 0.1M Adenosine-5-triphosphate diNa salt
|
Resolution 3.50 Å R-free 0.249 |
| 8XU5 The Crystal Structure of RORgT from Biortus. Deposited 2024-01-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.2M sodium formate, 3% MPD, 0.1M HEPES pH 7.4+ 0.1M Adenosine-5-triphosphate diNa salt
|
Resolution 3.50 Å R-free 0.249 |
| 9N9L An RORgt Inverse agonist for treatment of Psoriasis Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
265–507（243 aa）
|
Not recorded | A1BW2 (5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% PEG 4000, 0.1 M Hepes pH 7.5 and 0.1 M Ammonium Acetate
|
Resolution 1.64 Å R-free 0.225 |
| 9N9L An RORgt Inverse agonist for treatment of Psoriasis Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
265–507（243 aa）
|
Not recorded | A1BW2 (5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% PEG 4000, 0.1 M Hepes pH 7.5 and 0.1 M Ammonium Acetate
|
Resolution 1.64 Å R-free 0.225 |
| 9VNX Crystal Structure of the mutant ROR gamma LBD With Compound 28 Deposited 2025-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：K469A/R473A | A1MAM (2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；297 K；0.1M sodium acetate (pH 7.0), 3.5M ammonium acetate
|
Resolution 1.93 Å R-free 0.218 |
| 9VZQ Crystal structure of RORgamma in complex with novel inverse agonist Deposited 2025-07-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
262–507（246 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.18 Å R-free 0.251 |
| 9XMJ A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases Deposited 2025-11-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：R469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：R469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：R469A,R473A | 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
261–518（258 aa）
Fragment：UNP residues 261-518
|
Mutation：R469A,R473A | 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 |
161 other PDB entries and 265 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | RORG_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–210； UniProt 266–475 Author chain B； PDBConstruct 1–210； UniProt 266–475 Author chain C； PDBConstruct 1–210； UniProt 266–475 Author chain D； PDBConstruct 1–210； UniProt 266–475 Author chain E； PDBConstruct 1–210； UniProt 266–475 Author chain F； PDBConstruct 1–210； UniProt 266–475 |
