Structure of PDB 6q7h Chain A Binding Site BS01

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 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L324 M358 L362 M365 V376 F378 F388 I400 H479
Binding residue
(residue number reindexed from 1)		L58 M92 L96 M99 V110 F112 F122 I134 H213
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6q7h, PDBe:6q7h, PDBj:6q7h
PDBsum6q7h
PubMed31729873
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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