Structure of PDB 5dy4 Chain A Binding Site BS02

Receptor Information
>5dy4 Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSGLYD
NLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLL
KDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYP
LSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVD
LLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGG
GMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
S
Ligand information
Ligand ID5GN
InChIInChI=1S/C22H19BrN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)
InChIKeyYKVBPTQPNLFGIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c1c(cccc1Cc2cnc(s2)NC(=O)CSc3nc(cc(n3)C)C)ccc4Br
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cc(cc4)Br)C
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1
FormulaC22 H19 Br N4 O S2
NameN-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
ChEMBLCHEMBL3771286
DrugBank
ZINCZINC000263621283
PDB chain5dy4 Chain A 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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PDB5dy4 Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure-Activity Relationship Study.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F96 F119 F131 L138 Y139 P140 F143 I169 D170 F190 I232 V233 F234
Binding residue
(residue number reindexed from 1)		F44 F64 F76 L83 Y84 P85 F88 I114 D115 F135 I177 V178 F179
Annotation score1
Binding affinityMOAD: ic50=0.21uM
BindingDB: IC50=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) P94 D95 F96 R97 N168 D170 H187
Catalytic site (residue number reindexed from 1) P42 D43 F44 R45 N113 D115 H132
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:5dy4, PDBe:5dy4, PDBj:5dy4
PDBsum5dy4
PubMed26696402
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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