Structure of PDB 5mar Chain A Binding Site BS03

Receptor Information
>5mar Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGL
YDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMR
LLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHE
YPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLK
VDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGL
GGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASID
AQ
Ligand information
Ligand ID7KE
InChIInChI=1S/C11H11ClN2O2/c12-9-5-3-8(4-6-9)11-13-10(16-14-11)2-1-7-15/h3-6,15H,1-2,7H2
InChIKeyBTURSBZSHDJVMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc(on2)CCCO)Cl
CACTVS 3.385OCCCc1onc(n1)c2ccc(Cl)cc2
FormulaC11 H11 Cl N2 O2
Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
ChEMBLCHEMBL4062236
DrugBank
ZINC
PDB chain5mar Chain A Residue 403 [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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PDB5mar Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		F119 L134 L138 I169 I232 V233
Binding residue
(residue number reindexed from 1)		F66 L81 L85 I116 I179 V180
Annotation score1
Binding affinityMOAD: ic50=41.2uM
PDBbind-CN: -logKd/Ki=4.39,IC50=41.2uM
BindingDB: IC50=41200nM
Enzymatic activity
Catalytic site (original residue number in PDB) P94 D95 F96 R97 N168 D170 H187
Catalytic site (residue number reindexed from 1) P41 D42 F43 R44 N115 D117 H134
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:5mar, PDBe:5mar, PDBj:5mar
PDBsum5mar
PubMed28240897
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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