Structure of PDB 4whf Chain A Binding Site BS01

Receptor Information
>4whf 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 ID3MX
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-13(17)12-10-14(18)16(20)15(19)11-12/h10-11,18-20H,2-9H2,1H3
InChIKeyHZQGIOUWWQWGCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCC
CACTVS 3.385CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O
FormulaC16 H24 O4
Name1-(3,4,5-trihydroxyphenyl)decan-1-one
ChEMBL
DrugBank
ZINCZINC000263620541
PDB chain4whf Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4whf Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Resolution2.27 Å
Binding residue
(original residue number in PDB)		L162 L178 T182 L224 L225 K227
Binding residue
(residue number reindexed from 1)		L132 L148 T152 L188 L189 K191
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:4whf, PDBe:4whf, PDBj:4whf
PDBsum4whf
PubMed26235054
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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