Structure of PDB 8d8i Chain A Binding Site BS02

Receptor Information
>8d8i Chain A (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVEDVISQVARAHREIFTRTVQEIWEDFSMSFTPAVREVVEFAKHIPGF
RDLSQHDQVTLLKAGTFEVLMVRFASLFNVKDQTVMFLSRTTYSLQELGA
MGMGDLLSAMFDFSEKLNSLALTEEELGLFTAVVLVSADRSGMENSASVE
QLQETLLRALRALVLKNRPLETSRFTKLLLKLPDLRTLNNMHSEKLLSFR
V
Ligand information
Ligand IDQFX
InChIInChI=1S/C17H11ClN4O/c18-17-20-19-15-10-11-16(21-22(15)17)23-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H
InChIKeyXWHTYUYQMHCFMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccccc2Oc3ccc4nnc(n4n3)Cl
ACDLabs 12.01Clc1nnc2ccc(nn12)Oc1ccccc1c1ccccc1
CACTVS 3.385Clc1nnc2ccc(Oc3ccccc3c4ccccc4)nn12
FormulaC17 H11 Cl N4 O
Name(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
ChEMBL
DrugBank
ZINC
PDB chain8d8i Chain A Residue 4000 [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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PDB8d8i Structural basis of synthetic agonist activation of the nuclear receptor REV-ERB.
Resolution2.504 Å
Binding residue
(original residue number in PDB)		F439 F443 F477 L480 F484 L487 M496 F497 L498
Binding residue
(residue number reindexed from 1)		F29 F33 F67 L70 F74 L77 M86 F87 L88
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8d8i, PDBe:8d8i, PDBj:8d8i
PDBsum8d8i
PubMed36414641
UniProtP20393|NR1D1_HUMAN Nuclear receptor subfamily 1 group D member 1 (Gene Name=NR1D1)

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