Structure of PDB 5w4r Chain B Binding Site BS01

Receptor Information
>5w4r Chain B (length=217) 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
KLPPKGKLRSLCSQHVE
Ligand information
Ligand ID9WD
InChIInChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1
InChIKeyMAJOOHMQVBMIGI-JGCGQSQUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(C5CCN(CC5)C(C)=O)c6cncn6C
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O
ACDLabs 12.01c4(c(OC)nc3ccc(C(c1cncn1C)(O)C2CCN(C(C)=O)CC2)cc3c4Cl)Cc6ccc(n5nccc5)cc6
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(C5CCN(CC5)C(C)=O)c6cncn6C
FormulaC32 H33 Cl N6 O3
Name1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain5w4r Chain B 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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PDB5w4r 6-Substituted quinolines as ROR gamma t inverse agonists.
Resolution3.002 Å
Binding residue
(original residue number in PDB)		H323 M358 M365 V376 F377 F378 E379 F388 I400
Binding residue
(residue number reindexed from 1)		H59 M94 M101 V112 F113 F114 E115 F124 I136
Annotation score1
Binding affinityBindingDB: Kd=33nM,IC50=46nM
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:5w4r, PDBe:5w4r, PDBj:5w4r
PDBsum5w4r
PubMed29079472
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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