Structure of PDB 8v15 Chain C Binding Site BS03

Receptor Information
>8v15 Chain C (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQD
LPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLL
LRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADV
MADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSL
EVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVES
LVELLGWTEEMRDLVQRETGK
Ligand information
Ligand IDY4T
InChIInChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
InChIKeyFVYXIJYOAGAUQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O
ACDLabs 12.01Oc1ccc(cc1CC=C)c1cc(CC=C)ccc1O
OpenEye OEToolkits 2.0.7C=CCc1ccc(c(c1)c2ccc(c(c2)CC=C)O)O
FormulaC18 H18 O2
Name(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol;
Honokiol
ChEMBLCHEMBL16901
DrugBank
ZINCZINC000000001536
PDB chain8v15 Chain C Residue 402 [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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PDB8v15 Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R158 E177 Q228 S321 L322 E323 V324
Binding residue
(residue number reindexed from 1)		R37 E55 Q106 S199 L200 E201 V202
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0017136 NAD-dependent histone deacetylase activity
GO:0051287 NAD binding
GO:0070403 NAD+ binding

View graph for
Molecular Function
External links
PDB RCSB:8v15, PDBe:8v15, PDBj:8v15
PDBsum8v15
PubMed
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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