Structure of PDB 4bv2 Chain A Binding Site BS03

Receptor Information

>4bv2 Chain A (length=235) Species: 2336 (Thermotoga maritima)

KMKEFLDLLNESRLTVTLTGAGISTPSGIPDFYSQNVFDIDFFYSHPEEF
YRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAGSK
KVIELHGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDDCNSLIRPNIV
FFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGGKL
VIVNLGETPFDDIATLKYNMDVVEFARRVMEEGGI

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4bv2 Chain A Residue 1246

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bv2 Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): C124 C127 C148 C151
• Binding residue (residue number reindexed from 1): C114 C117 C138 C141
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P31 D32 F33 N99 D101 H116
• Catalytic site (residue number reindexed from 1): P30 D31 F32 N89 D91 H106
• 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

External links

• PDB: RCSB:4bv2, PDBe:4bv2, PDBj:4bv2
• PDBsum: 4bv2
• PubMed: 23840057
• UniProt: Q9WYW0|NPD_THEMA NAD-dependent protein deacetylase (Gene Name=cobB)