Structure of PDB 6qcn Chain A Binding Site BS01

Receptor Information

>6qcn Chain A (length=299) Species: 9606 (Homo sapiens)

RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDN
LEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLK
DKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPL
SWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDL
LLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGG
MDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ

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: 6qcn Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qcn Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): C195 C200 C221 C224
• Binding residue (residue number reindexed from 1): C139 C144 C165 C168
• 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): P38 D39 F40 R41 N112 D114 H131
• 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:6qcn, PDBe:6qcn, PDBj:6qcn
• PDBsum: 6qcn
• PubMed: 31844103
• UniProt: Q8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)