Structure of PDB 4re8 Chain A Binding Site BS01

Receptor Information
>4re8 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLS
GSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGK
LIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVL
ITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGASCLSRLLGKLPELRTL
CTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
Ligand information
Ligand ID3MJ
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-12-16(20)18(22)17(21)13-14/h12-13,20-22H,2-11H2,1H3
InChIKeyTXMSPHFHTXABMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O
FormulaC18 H28 O4
Name1-(3,4,5-trihydroxyphenyl)dodecan-1-one
ChEMBLCHEMBL464854
DrugBank
ZINCZINC000044404427
PDB chain4re8 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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PDB4re8 Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Resolution2.16 Å
Binding residue
(original residue number in PDB)		L162 L175 L178 T182 Q197 L224 K227 L228
Binding residue
(residue number reindexed from 1)		L132 L145 L148 T152 Q167 L190 K193 L194
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:4re8, PDBe:4re8, PDBj:4re8
PDBsum4re8
PubMed26235054
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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