Structure of PDB 5y5n Chain A Binding Site BS01

Receptor Information
>5y5n Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEADMDFLRNLFSQTLSLGSQKERLLDELTLEGVARYMQSERCRRVICLV
GAGISTSAGIPDFRSPHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFK
PTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSH
CVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFF
SCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAYRDV
AWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5y5n Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y5n Potent mechanism-based sirtuin-2-selective inhibition by anin situ-generated occupant of the substrate-binding site, "selectivity pocket" and NAD+-binding site.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C195 C200 C221 C224
Binding residue
(residue number reindexed from 1)		C151 C156 C177 C180
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P94 D95 F96 R97 N168 D170 H187
Catalytic site (residue number reindexed from 1) P61 D62 F63 R64 N124 D126 H143
Enzyme Commision number 2.3.1.-
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:5y5n, PDBe:5y5n, PDBj:5y5n
PDBsum5y5n
PubMed28989670
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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