Structure of PDB 4bvb Chain A Binding Site BS01

Receptor Information
>4bvb 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 IDOCZ
InChIInChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1
InChIKeyFUZYTVDVLBBXDL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23
CACTVS 3.385NC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCC3)C(=O)N
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)N
ACDLabs 12.01Clc1cc2c(cc1)nc3c2CCCC3C(=O)N
FormulaC13 H13 Cl N2 O
Name(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide
ChEMBLCHEMBL597477
DrugBank
ZINCZINC000000093985
PDB chain4bvb Chain A Residue 1395 [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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PDB4bvb Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I154 F157 F180 L199 Q228 N229 I230 D231 H248 I291
Binding residue
(residue number reindexed from 1)		I33 F36 F59 L78 Q107 N108 I109 D110 H127 I170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.48,Ki=33.4uM
BindingDB: IC50=>50000nM
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:4bvb, PDBe:4bvb, PDBj:4bvb
PDBsum4bvb
PubMed23840057
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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