Fragment az-001 binding at the P53PT387/14-3-3 sigma interface and additional sites

Structure

x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).

Ligands and binding sites

• KTW · 4-chloranyl-1-benzothiophene-2-carboximidamide · ligand · 4 copies · chains A
• MG · Magnesium ion · metal · 4 copies · chains A
• CA · Calcium ion · metal · chains A, P
• CL · Chloride ion · ion · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–P · 784 Ų buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 6S40 · Fragment AZ-001 binding at the p53pT387/14-3-3 sigma interface and additional sites · the same entry in another collection · chain A against A, TM-score 1.00
• P31947 · AlphaFold monomer V2.0 prediction for 14-3-3 protein sigma (P31947) · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P31947
• Elsewhere: RCSB PDB 6S40 · PDBe 6S40 · UniProt P31947