Structure of PDB 6q7h Chain A Binding Site BS02

Receptor Information
>6q7h Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEM
WERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMC
RAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDE
IALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKL
PPKGKLRSLCSQHVERLQIFQHLHP
Ligand information
Ligand IDHL8
InChIInChI=1S/C19H13Cl3F3N3O3/c1-8-16(19(23,24)25)26-17(12-4-5-13(21)31-12)28(8)15-10(20)2-3-11(14(15)22)27-6-9(7-27)18(29)30/h2-5,9H,6-7H2,1H3,(H,29,30)
InChIKeyXHCGKVYORHHKEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl
OpenEye OEToolkits 2.0.6Cc1c(nc(n1c2c(ccc(c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)(F)F
FormulaC19 H13 Cl3 F3 N3 O3
Name1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid
ChEMBLCHEMBL4549748
DrugBank
ZINC
PDB chain6q7h Chain A Residue 502 [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]
PDB6q7h Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T325 I328 V332 L353
Binding residue
(residue number reindexed from 1)		T59 I62 V66 L87
Annotation score1
Binding affinityMOAD: ic50=21nM
PDBbind-CN: -logKd/Ki=7.68,IC50=21nM
BindingDB: IC50=21nM
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:6q7h, PDBe:6q7h, PDBj:6q7h
PDBsum6q7h
PubMed31729873
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

[Back to BioLiP]