Structure of PDB 4bvh Chain C Binding Site BS01

Receptor Information
>4bvh Chain C (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQL
PYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLL
RLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVM
ADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLE
VEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESL
VELLGWTEEMRDLVQRETGK
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 chain4bvh Chain C Residue 1394 [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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PDB4bvh Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I154 F157 F180 Q228 N229 I230 D231 H248
Binding residue
(residue number reindexed from 1)		I34 F37 F57 Q105 N106 I107 D108 H125
Annotation score1
Binding affinityBindingDB: 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) P35 D36 F37 R38 N106 D108 H125
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:4bvh, PDBe:4bvh, PDBj:4bvh
PDBsum4bvh
PubMed23840057
UniProtQ9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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