Structure of PDB 4ree Chain A Binding Site BS01

Receptor Information
>4ree 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 ID3MZ
InChIInChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-10-13(17)15(19)14(11)18/h9-10,17-19H,2-8H2,1H3
InChIKeyANXCQMITRFACCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1c(O)c(O)c(O)cc1)CCCCCCCC
CACTVS 3.385CCCCCCCCC(=O)c1ccc(O)c(O)c1O
OpenEye OEToolkits 1.7.6CCCCCCCCC(=O)c1ccc(c(c1O)O)O
FormulaC15 H22 O4
Name1-(2,3,4-trihydroxyphenyl)nonan-1-one
ChEMBL
DrugBank
ZINCZINC000081201105
PDB chain4ree 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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PDB4ree Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L178 T182 L224 K227 L228
Binding residue
(residue number reindexed from 1)		L149 T153 L191 K194 L195
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:4ree, PDBe:4ree, PDBj:4ree
PDBsum4ree
PubMed26235054
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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