Structure of PDB 5y2f Chain A Binding Site BS05

Receptor Information

>5y2f Chain A (length=297) Species: 9606 (Homo sapiens)

VNYAAGLSPYADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG
AGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLE
RVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDT
VVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADE
ASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADL
RIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEP

Ligand information

• Ligand ID: HDR
• InChI: InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18/h2-16H2,1H3,(H,17,18)
• InChIKey: HBTBNXFVJYRYGI-UHFFFAOYSA-N
• SMILES:
  CACTVS 2.87: CCCCCCCCCCCCCCCCS(O)=O
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCC[S@](=O)O
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCCS(=O)O
• Formula: C16 H34 O2 S
• Name: HEXADECANE-1-SULFINIC ACID
• PDB chain: 5y2f Chain C Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5y2f Identification of a cellularly active SIRT6 allosteric activator.
• Resolution: 2.53 Å
• Binding residue (original residue number in PDB): F84 M155 W186
• Binding residue (residue number reindexed from 1): F84 M155 W186
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P60 D61 F62 R63 N112 D114 H131
• Catalytic site (residue number reindexed from 1): P60 D61 F62 R63 N112 D114 H131
• Enzyme Commision number: 2.3.1.-
  2.3.1.286: protein acetyllysine N-acetyltransferase.
  2.4.2.-

Gene Ontology

Molecular Function

• GO:0070403 NAD+ binding

External links

• PDB: RCSB:5y2f, PDBe:5y2f, PDBj:5y2f
• PDBsum: 5y2f
• PubMed: 30374165
• UniProt: Q8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)