Structure of PDB 4rmi Chain A Binding Site BS02

Receptor Information

>4rmi Chain A (length=278) Species: 9606 (Homo sapiens)

ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGFEI
SYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDT
LERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKC
EDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFAS
LISKAPLSTPRLLINKEKAGQSDPFLGGGMDFDSKKAYRDVAWLGECDQG
CLALAELLGWKKELEDLVRREHASIDAQ

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: 4rmi Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rmi Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): C195 C200 C221 C224
• Binding residue (residue number reindexed from 1): C124 C129 C150 C153
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P94 D95 F96 R97 N168 D170 H187
• Catalytic site (residue number reindexed from 1): P39 D40 F41 R42 N97 D99 H116
• Enzyme Commision number: 2.3.1.-
  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

External links

• PDB: RCSB:4rmi, PDBe:4rmi, PDBj:4rmi
• PDBsum: 4rmi
• PubMed: 25672491
• UniProt: Q8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)