Structure of PDB 8owz Chain A Binding Site BS01

Receptor Information
>8owz Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYD
NLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLL
KDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYP
LSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVD
LLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGGGMDFD
SKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
Ligand information
Ligand IDKZU
InChIInChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
InChIKeyMAUGCLAAQLDMTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)nn1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)CCOC)C
FormulaC24 H27 N7 O3 S2
Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide;
triazole-based sirtuin-rearranging ligand (SirReal)
ChEMBLCHEMBL4227437
DrugBank
ZINC
PDB chain8owz Chain A Residue 401 [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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PDB8owz Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F96 R97 F119 F131 L138 Y139 P140 F143 D170 H187 F190 I232 V233 F234 F235
Binding residue
(residue number reindexed from 1)		F41 R42 F64 F76 L83 Y84 P85 F88 D115 H132 F135 I177 V178 F179 F180
Annotation score1
Enzymatic activity
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:8owz, PDBe:8owz, PDBj:8owz
PDBsum8owz
PubMed37902787
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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