Structure of PDB 4c78 Chain A Binding Site BS02

Receptor Information
>4c78 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSDLPYPEAIFELP
FFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGL
ERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVC
TGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEA
VRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEM
RDLVQRETGKL
Ligand information
Ligand IDBVB
InChIInChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKeyNCJVLKFAQIWASE-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1/C=C/c2cc(cc(c2)O)O)Br
CACTVS 3.385Oc1cc(O)cc(C=Cc2ccc(Br)cc2)c1
ACDLabs 12.01Brc2ccc(/C=C/c1cc(O)cc(O)c1)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1C=Cc2cc(cc(c2)O)O)Br
CACTVS 3.385Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1
FormulaC14 H11 Br O2
Name5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
ChEMBLCHEMBL2208038
DrugBank
ZINCZINC000002561223
PDB chain4c78 Chain A Residue 1395 [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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PDB4c78 Crystal Structures of Sirt3 Complexes with 4'-Bromo-Resveratrol Reveal Binding Sites and Inhibition Mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R139 M311 R335
Binding residue
(residue number reindexed from 1)		R18 M178 R202
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P155 D156 F157 R158 N229 D231 H248
Catalytic site (residue number reindexed from 1) P34 D35 F36 R37 N96 D98 H115
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:4c78, PDBe:4c78, PDBj:4c78
PDBsum4c78
PubMed24211137
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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