Structure of PDB 3jr3 Chain A Binding Site BS02

Receptor Information

>3jr3 Chain A (length=238) Species: 2336 (Thermotoga maritima)

MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFKYSQNVFDIDFFYSHPE
EFYRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAG
SKKVIELAGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDDCNSLIRPN
IVFFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGG
KLVIVNLGETPFDDIATLKYNMDVVEFARRVMEEGGIS

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: 3jr3 Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jr3 Structure-based mechanism of ADP-ribosylation by sirtuins.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): C124 C127 C148 C151
• Binding residue (residue number reindexed from 1): C116 C119 C140 C143
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P31 D32 F33 N99 D101 A116
• Catalytic site (residue number reindexed from 1): P31 D32 F33 N91 D93 A108
• 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:3jr3, PDBe:3jr3, PDBj:3jr3
• PDBsum: 3jr3
• PubMed: 19801667
• UniProt: Q9WYW0|NPD_THEMA NAD-dependent protein deacetylase (Gene Name=cobB)