Structure of PDB 4bn5 Chain A Binding Site BS02

Receptor Information
>4bn5 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQY
DLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGL
LLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRAD
VMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTS
LEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVE
SLVELLGWTEEMRDLVQRETGKL
Ligand information
Ligand IDSR7
InChIInChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)
InChIKeyIASPBORHOMBZMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1nc2c(nc1)cccc2)Nc6c(c3nc4scc(n4c3)CN5CCNCC5)cccc6
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cn3c(csc3n2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5
CACTVS 3.370O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5
FormulaC25 H23 N7 O S
NameN-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
ChEMBLCHEMBL257991
DrugBankDB17057
ZINCZINC000029043612
PDB chain4bn5 Chain A Residue 1396 [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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PDB4bn5 Structures of Human Sirtuin 3 Complexes with Adp-Ribose and with Carba-Nad+ and Srt1720: Binding Details and Inhibition Mechanism
Resolution3.25 Å
Binding residue
(original residue number in PDB)		P155 F157 R158 E177 F180 H248 V292 F294
Binding residue
(residue number reindexed from 1)		P34 F36 R37 E56 F59 H127 V171 F173
Annotation score1
Binding affinityBindingDB: EC50=>300000nM,IC50=850nM
Enzymatic activity
Catalytic site (original residue number in PDB) P155 D156 F157 R158 N229 D231 H248
Catalytic site (residue number reindexed from 1) P34 D35 F36 R37 N108 D110 H127
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:4bn5, PDBe:4bn5, PDBj:4bn5
PDBsum4bn5
PubMed23897466
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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