Structure of PDB 4jsr Chain A Binding Site BS02

Receptor Information
>4jsr Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQ
YDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKG
LLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRA
DVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGT
SLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGV
ESLVELLGWTEEMRDLVQRETGKL
Ligand information
Ligand ID1NQ
InChIInChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
InChIKeyIXDTWYVAYLILOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3
CACTVS 3.370CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
ACDLabs 12.01O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
FormulaC22 H26 N6 O3 S2
NameN-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
ChEMBLCHEMBL2332039
DrugBank
ZINCZINC000095592606
PDB chain4jsr Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jsr Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A146 D156 F157 F180 N229 I230 D231 H248 V292 F293 F294 E296 L298
Binding residue
(residue number reindexed from 1)		A26 D36 F37 F60 N109 I110 D111 H128 V172 F173 F174 E176 L178
Annotation score1
Binding affinityMOAD: ic50=0.004uM
PDBbind-CN: -logKd/Ki=8.40,IC50=0.004uM
BindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) P155 D156 F157 R158 N229 D231 H248
Catalytic site (residue number reindexed from 1) P35 D36 F37 R38 N109 D111 H128
Enzyme Commision number 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:4jsr, PDBe:4jsr, PDBj:4jsr
PDBsum4jsr
PubMed23570514
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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