Structure of PDB 8wuy Chain A Binding Site BS01

Receptor Information
>8wuy Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLS
GSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGK
LIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVL
ITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGCLSRLLGKLPELRTLCT
QGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
Ligand information
Ligand IDXBF
InChIInChI=1S/C16H25NO4/c1-3-4-5-6-7-8-9-17(2)16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,3-9H2,1-2H3
InChIKeyHUVVKGRTMBOPNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 2.0.7CCCCCCCCN(C)C(=O)c1cc(c(c(c1)O)O)O
FormulaC16 H25 N O4
Name~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8wuy Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wuy Structure-based design and synthesis of anti-fibrotic compounds derived from para-positioned 3,4,5-trisubstituted benzene.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E114 L178 V179 T182
Binding residue
(residue number reindexed from 1)		E84 L148 V149 T152
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
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:8wuy, PDBe:8wuy, PDBj:8wuy
PDBsum8wuy
PubMed38232685
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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