Structure of PDB 5w4v Chain B Binding Site BS02

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 B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w4v 6-Substituted quinolines as ROR gamma t inverse agonists.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		C320 L324 M365 F377 F378 E379 F388 I400
Binding residue
(residue number reindexed from 1)		C54 L58 M99 F111 F112 E113 F122 I134
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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