Structure of PDB 6vqf Chain A Binding Site BS01

Receptor Information
>6vqf Chain A (length=252) 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
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSKILHRLL
QE
Ligand information
Ligand IDR7V
InChIInChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
InChIKeyJQORWGARJVSRBA-QOTTZFGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH](CC[CH]1C(=O)N2CC[C]3([CH]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O
CACTVS 3.385C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O
OpenEye OEToolkits 2.0.7CC1CC(CCC1C(=O)N2CCC3(C2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O
ACDLabs 12.01c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O
FormulaC30 H29 F8 N O5 S
Name(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
ChEMBLCHEMBL4634542
DrugBank
ZINC
PDB chain6vqf Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vqf Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR gamma t Inverse Agonist.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 L324 M365 R367 F378 F388 I397 H479
Binding residue
(residue number reindexed from 1)		Q22 L23 C56 H59 L60 M101 R103 F114 F124 I133 H215
Annotation score1
Binding affinityBindingDB: EC50=12nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vqf, PDBe:6vqf, PDBj:6vqf
PDBsum6vqf
PubMed32551004
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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