Structure of PDB 3v3q Chain A Binding Site BS02

Receptor Information
>3v3q Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAPANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYD
LLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPG
EGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSA
LVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAPASCLSRLLGKLPEL
RTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPFL
Ligand information
Ligand IDTMY
InChIInChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
InChIKeyWCYMJQXRLIDSAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC
CACTVS 3.370CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
FormulaC21 H32 O6
Nameethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
ChEMBLCHEMBL5083439
DrugBank
ZINCZINC000098209456
PDB chain3v3q Chain A Residue 302 [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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PDB3v3q The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Resolution2.22 Å
Binding residue
(original residue number in PDB)		H41 L42 P46 Y122 R123 L162 H163 L166 V167 V169
Binding residue
(residue number reindexed from 1)		H14 L15 P19 Y95 R96 L135 H136 L139 V140 V142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,Kd=0.25uM
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:3v3q, PDBe:3v3q, PDBj:3v3q
PDBsum3v3q
PubMed22983157
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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