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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 263–518 | Fragment：C-terminal domain, ligand binding domain Mutation：C455S | ASN-SER-HIS-GLN-LYS-VAL-THR-LEU-LEU-GLN-LEU-LEU-LEU-GLY-HIS-LYS-ASN-GLU-GLU-ASN × 1 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 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain B； UniProt 263–518 | Fragment：C-terminal domain, ligand binding domain Mutation：C455S | ASN-SER-HIS-GLN-LYS-VAL-THR-LEU-LEU-GLN-LEU-LEU-LEU-GLY-HIS-LYS-ASN-GLU-GLU-ASN × 1 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 |
| 3 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 263–518 | Fragment：C-terminal domain, ligand binding domain Mutation：C455S | ASN-SER-HIS-GLN-LYS-VAL-THR-LEU-LEU-GLN-LEU-LEU-LEU-GLY-HIS-LYS-ASN-GLU-GLU-ASN × 1 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 |
| 4 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain D； UniProt 263–518 | Fragment：C-terminal domain, ligand binding domain Mutation：C455S | ASN-SER-HIS-GLN-LYS-VAL-THR-LEU-LEU-GLN-LEU-LEU-LEU-GLY-HIS-LYS-ASN-GLU-GLU-ASN × 1 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 |
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 5NTI | 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 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 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 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 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 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 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 |
| 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 |
| 5W4V Structure of RORgt bound to a tertiary alcohol Deposited 2017-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
266–475（210 aa）
Fragment：UNP residues 266-475
Chain B
266–475（210 aa）
Fragment：UNP residues 266-475
|
Not recorded | 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 |
| 5W4V Structure of RORgt bound to a tertiary alcohol Deposited 2017-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
266–475（210 aa）
Fragment：UNP residues 266-475
Chain F
266–475（210 aa）
Fragment：UNP residues 266-475
|
Not recorded | 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 |
| 5W4V Structure of RORgt bound to a tertiary alcohol Deposited 2017-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
266–475（210 aa）
Fragment：UNP residues 266-475
Chain E
266–475（210 aa）
Fragment：UNP residues 266-475
|
Not recorded | 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 |
| 5X8Q Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. Deposited 2017-03-03 | Different construct Different mutation/modification 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 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 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 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 mutation/modification Different oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 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 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 mutation/modification 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 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 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 264 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 2–257； UniProt 263–518 Author chain B； PDBConstruct 2–257； UniProt 263–518 Author chain C； PDBConstruct 2–257； UniProt 263–518 Author chain D； PDBConstruct 2–257； UniProt 263–518 |
