Structure of PDB 5w4v Chain B Binding Site BS01

Receptor Information
>5w4v Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEM
WERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMC
RAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDE
IALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKL
PPKGKLRSL
Ligand information
Ligand ID9WA
InChIInChI=1S/C31H24ClF3N6O2/c1-40-18-36-17-27(40)30(42,21-7-11-26(37-16-21)31(33,34)35)20-6-10-25-23(15-20)28(32)24(29(39-25)43-2)14-19-4-8-22(9-5-19)41-13-3-12-38-41/h3-13,15-18,42H,14H2,1-2H3/t30-/m1/s1
InChIKeyLZOGZAYEBDXEJA-SSEXGKCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O
OpenEye OEToolkits 2.0.6Cn1cncc1[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@@](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C
ACDLabs 12.01c1cc4c(cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl
FormulaC31 H24 Cl F3 N6 O2
Name(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
ChEMBL
DrugBank
ZINC
PDB chain5w4v Chain A Residue 501 [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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PDB5w4v 6-Substituted quinolines as ROR gamma t inverse agonists.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		M313 W317
Binding residue
(residue number reindexed from 1)		M47 W51
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Kd=70nM
BindingDB: Kd=5.0nM,IC50=89nM
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:5w4v, PDBe:5w4v, PDBj:5w4v
PDBsum5w4v
PubMed29079472
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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