Fragment az-016 binding at the P53PT387/14-3-3 sigma interface

Structure

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

Ligands and binding sites

• K8W · 7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide · ligand · 2 copies · chains A
• MG · Magnesium ion · metal · 3 copies · chains A
• CL · Chloride ion · ion · 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, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–P · 586 Ų buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 6RM5 · Fragment AZ-016 binding at the p53pT387/14-3-3 sigma interface · 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 6RM5 · PDBe 6RM5 · UniProt P31947 · UniProt P04637