Structure of PDB 5d7o Chain B Binding Site BS01

Receptor Information

>5d7o Chain B (length=301) Species: 9606 (Homo sapiens)

KERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLY
DNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRL
LKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEY
PLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKV
DLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLG
GGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDA
Q

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: 5d7o Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5d7o Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking.
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): C195 C200 C221 C224
• Binding residue (residue number reindexed from 1): C141 C146 C167 C170
• 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): P40 D41 F42 R43 N114 D116 H133
• 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:5d7o, PDBe:5d7o, PDBj:5d7o
• PDBsum: 5d7o
• PubMed: 26625292
• UniProt: Q8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)