Structure of PDB 5y4h Chain A Binding Site BS02

Receptor Information

>5y4h Chain A (length=257) Species: 9606 (Homo sapiens)

LSLQDVAELIRARACQRVVVMVGAGISTPSGIPDQYDLPYPEAIFELPFF
FHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLER
VSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTG
VVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVR
SSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRD
LVQRETG

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: 5y4h Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5y4h Halistanol sulfates I and J, new SIRT1-3 inhibitory steroid sulfates from a marine sponge of the genus Halichondria
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): C256 C259 C280 C283
• Binding residue (residue number reindexed from 1): C121 C124 C145 C148
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P155 D156 N229 D231 H248
• Catalytic site (residue number reindexed from 1): P33 D34 N94 D96 H113
• Enzyme Commision number: 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:5y4h, PDBe:5y4h, PDBj:5y4h
• PDBsum: 5y4h
• PubMed: 29184120
• UniProt: Q9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)