SIR2 complex structure mixture of ex-527 inhibitor and reaction products or of reaction substrates P53 peptide and NAD

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 21% strand (DSSP).

Ligands and binding sites

• OCZ · (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide · ligand · chains A, P
• NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A, P
• OAD · 2'-O-acetyl adenosine-5-diphosphoribose · ligand · chains A, P
• ZN · Zinc ion · metal · chains A
• EDO · 1,2-ethanediol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–P · 627 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent, 1 modified (covalent ligand, acetylation).

Compared structures

• 4BUZ · SIR2 complex structure mixture of ex-527 inhibitor and reaction products or of reaction… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9WYW0 · AlphaFold monomer V2.0 prediction for NAD-dependent protein deacetylase (Q9WYW0) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q9WYW0
• Every structure of UniProt P04637
• Elsewhere: RCSB PDB 4BUZ · PDBe 4BUZ · UniProt Q9WYW0 · UniProt P04637