Structure of PDB 4zzi Chain A Binding Site BS02

Receptor Information
>4zzi Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPP
KRKKRKDINTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYAR
LAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIAL
SDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEA
VRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDE
VDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDC
DVIINELCHRLGGEYAKLCCQYLFLPPNRYIFHGA
Ligand information
Ligand ID1NS
InChIInChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
InChIKeyBKOWIHMCGFRARN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
ACDLabs 12.01O=S(=O)(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C
FormulaC15 H21 N5 O3 S2
Name4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
ChEMBLCHEMBL2338810
DrugBank
ZINCZINC000095590722
PDB chain4zzi Chain A Residue 702 [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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PDB4zzi Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Resolution2.7346 Å
Binding residue
(original residue number in PDB)		A262 D272 F273 F297 N346 I347 D348 V412 F414
Binding residue
(residue number reindexed from 1)		A80 D90 F91 F115 N164 I165 D166 V230 F232
Annotation score1
Binding affinityBindingDB: IC50=4.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) P271 D272 F273 R274 N346 D348 H363
Catalytic site (residue number reindexed from 1) P89 D90 F91 R92 N164 D166 H181
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4zzi, PDBe:4zzi, PDBj:4zzi
PDBsum4zzi
PubMed26134520
UniProtQ96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)

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