Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T25307 | Target Info | |||
| Target Name | Nuclear receptor ROR-gamma (RORG) | ||||
| Synonyms | Retinoid-related orphan receptor-gamma; RZRG; RORG; RAR-related orphan receptor C; Nuclear receptor subfamily 1 group F member 3; Nuclear receptor RZR-gamma; NR1F3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | RORC | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-Chloro-6-Fluoro-N-[4-[3-(Trifluoromethyl)phenyl]sulfonyl-3,5-Dihydro-2h-1,4-Benzoxazepin-7-Yl]benzamide | Ligand Info | |||
| Canonical SMILES | C1COC2=C(CN1S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)C=C(C=C2)NC(=O)C4=C(C=CC=C4Cl)F | ||||
| InChI | 1S/C23H17ClF4N2O4S/c24-18-5-2-6-19(25)21(18)22(31)29-16-7-8-20-14(11-16)13-30(9-10-34-20)35(32,33)17-4-1-3-15(12-17)23(26,27)28/h1-8,11-12H,9-10,13H2,(H,29,31) | ||||
| InChIKey | BCCOZQIHZZQJIS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 92045115 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5APJ Ligand complex of RORg LBD | ||||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [1] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIFQ487 HLHPIVVQAA497 FPPLYKELFS507 |
|||||
|
|
TRP317
3.304
ARG319
4.835
CYS320
3.592
ALA321
3.762
HIS323
3.250
LEU324
3.249
ALA327
4.505
MET358
3.504
VAL361
3.306
LEU362
4.578
MET365
3.305
VAL376
3.292
PHE377
3.659
|
|||||
| PDB ID: 5APK Ligand complex of RORg LBD | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
ENLYFQGASL
267 TEIEHLVQSV277 CKSYRETCQL287 RLEDLLRQRS297 NIFSREEVTG307 YQRKSMWEMW 317 ERCAHHLTEA327 IQYVVEFAKR337 LSGFMELCQN347 DQIVLLKAGA357 MEVVLVRMCR 367 AYNADNRTVF377 FEGKYGGMEL387 FRALGCSELI397 SSIFDFSHSL407 SALHFSEDEI 417 ALYTALVLIN427 AHRPGLQEKR437 KVEQLQYNLE447 LAFHHHLCKT457 HRQSILAKLP 467 PKGKLRSLCS477 QHVERLQIF
|
|||||
|
|
TRP317
3.584
ARG319
4.910
CYS320
3.171
ALA321
3.594
HIS323
3.359
LEU324
3.402
ALA327
4.673
VAL361
3.405
LEU362
4.589
MET365
3.730
VAL376
3.347
PHE377
3.886
PHE378
3.100
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor RORGamma. ChemMedChem. 2016 Jan 19;11(2):207-16. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.