Structure of PDB 4jgv Chain A Binding Site BS01

Receptor Information
>4jgv 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
ITDRHGLQEPRRVEELQNRIASCLKEHVAAVAEPPALSRLLGKLPELRTL
CTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
Ligand information
Ligand IDT94
InChIInChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3
InChIKeyNVFRHTFJDGAFQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCCC
CACTVS 3.370CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
FormulaC15 H22 O4
Name1-(3,4,5-trihydroxyphenyl)nonan-1-one
ChEMBLCHEMBL464853
DrugBank
ZINCZINC000044404423
PDB chain4jgv Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jgv Orphan nuclear receptor TR3 acts in autophagic cell death via mitochondrial signaling pathway.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		L509 V510 T513 Q528 L555 K558
Binding residue
(residue number reindexed from 1)		L148 V149 T152 Q167 L190 K193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,Kd=0.27uM
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:4jgv, PDBe:4jgv, PDBj:4jgv
PDBsum4jgv
PubMed24316735
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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