Structure of PDB 4bv2 Chain B Binding Site BS03

Receptor Information
>4bv2 Chain B (length=230) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKEFLDLLNESRLTVTLTGAGISTPSGIPDFQNVFDIDFFYSHPEEFYRF
AKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAGSKKVI
ELHGNVEEYYCVRCEKKYTVEDVIKKLEVPLCDDCNSLIRPNIVFFGENL
PQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGGKLVIVNLG
ETPFDDIATLKYNMDVVEFARRVMEEGGIS
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 chain4bv2 Chain B Residue 1247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bv2 Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I30 P31 F33 N99 I100 I159
Binding residue
(residue number reindexed from 1)		I28 P29 F31 N86 I87 I143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P31 D32 F33 N99 D101 H116
Catalytic site (residue number reindexed from 1) P29 D30 F31 N86 D88 H103
Enzyme Commision number 2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016740 transferase activity
GO:0017136 NAD-dependent histone deacetylase activity
GO:0034979 NAD-dependent protein lysine deacetylase activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
GO:0070403 NAD+ binding
Biological Process
GO:0006338 chromatin remodeling
GO:0006476 protein deacetylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bv2, PDBe:4bv2, PDBj:4bv2
PDBsum4bv2
PubMed23840057
UniProtQ9WYW0|NPD_THEMA NAD-dependent protein deacetylase (Gene Name=cobB)

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