Structure of PDB 4whg Chain A Binding Site BS01

Receptor Information
>4whg Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLL
SGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEG
KLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALV
LITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGASCLSRLLGKLPELRT
LCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
Ligand information
Ligand ID3NB
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-11(15)10-8-12(16)14(18)13(17)9-10/h8-9,16-18H,2-7H2,1H3
InChIKeyXPNDSNQZWXZZAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)c1cc(c(c(c1)O)O)O
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCC
FormulaC14 H20 O4
Name1-(3,4,5-trihydroxyphenyl)octan-1-one
ChEMBLCHEMBL464852
DrugBank
ZINCZINC000044404292
PDB chain4whg 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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PDB4whg Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L178 T182 Q197 L224
Binding residue
(residue number reindexed from 1)		L149 T153 Q168 L191
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:4whg, PDBe:4whg, PDBj:4whg
PDBsum4whg
PubMed26235054
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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