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Receptor Information

>6vsw Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPI

Ligand ID

RG7

InChI

InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1

InChIKey

VZRCTKJCGGBKBW-NSHDSACASA-N

SMILES

Software	SMILES
ACDLabs 12.01	c3(c1c(nc(C(=O)NCC(C)(C)O)s1)C(N2CCC(CC2)F)=O)c(Cl)c(c(cc3)S(NC(C)C(F)(F)F)(=O)=O)Cl
OpenEye OEToolkits 2.0.7	CC(C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F
OpenEye OEToolkits 2.0.7	C[C@@H](C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F
CACTVS 3.385	C[CH](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F
CACTVS 3.385	C[C@H](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F

Formula

C23 H26 Cl2 F4 N4 O5 S2

Name

5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

PDB chain

6vsw Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6vsw Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t.
Resolution	3.202 Å
Binding residue (original residue number in PDB)	Q286 W317 C320 H323 L324 M365 F377 F378 F388 I397 I400 H479
Binding residue (residue number reindexed from 1)	Q22 W53 C56 H59 L60 M101 F113 F114 F124 I133 I136 H215
Annotation score	1
Binding affinity	BindingDB: Kd=2.0nM,IC50=28nM,EC50=109nM

Enzyme Commision number

	Molecular Function
GO:0003677	DNA binding
GO:0004879	nuclear receptor activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

	Cellular Component
GO:0005634	nucleus

PDB	RCSB:6vsw, PDBe:6vsw, PDBj:6vsw
PDBsum	6vsw
PubMed	32336498
UniProt	P51449\|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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Structure of PDB 6vsw Chain A Binding Site BS01