Fragment az-007 binding at a primary and secondary binding site of the the P53PT387/14-3-3 sigma complex

Structure

x-ray diffraction · 2 distinct chains · 79% helix, 0% strand (DSSP).

Ligands and binding sites

• KLB · 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide · ligand · 2 copies · chains A
• MG · Magnesium ion · metal · 2 copies · chains A, P
• CA · Calcium ion · metal · 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 · 806 Ų buried · 20 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 6RWH · Fragment AZ-007 binding at a primary and secondary binding site of the the… · 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
• Every structure of UniProt P04637
• Elsewhere: RCSB PDB 6RWH · PDBe 6RWH · UniProt P31947 · UniProt P04637