Structure of PDB 5uhi Chain B Binding Site BS01

Receptor Information
>5uhi Chain B (length=223) 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
KLPPKGKLRSLCSQHVERLQIFQ
Ligand information
Ligand ID8A4
InChIInChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m1/s1
InChIKeyUWOBQISTECYGOP-WJOKGBTCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O
ACDLabs 12.01c1cc4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(OC)n4)Cc5ccc(cc5)n6cccn6)Cl
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(c5ccc(Cl)cc5)c6cncn6C
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(Cl)cc5)c6cncn6C
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O
FormulaC31 H25 Cl2 N5 O2
Name(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
ChEMBL
DrugBank
ZINC
PDB chain5uhi Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5uhi Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Resolution3.198 Å
Binding residue
(original residue number in PDB)		Q286 L287 H323 M365 F388 L396 I400 V480
Binding residue
(residue number reindexed from 1)		Q22 L23 H59 M101 F124 L132 I136 V216
Annotation score1
Binding affinityBindingDB: Kd=9.2nM,IC50=73nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5uhi, PDBe:5uhi, PDBj:5uhi
PDBsum5uhi
PubMed28318945
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

[Back to BioLiP]