14-3-3 sigma with RELA/P65 binding site PS45 and covalently bound TCF521-179

Structure

x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).

Ligands and binding sites

• TQW · 4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl) sulfonyl]benzaldehyde · ligand · chains A, P
• CA · Calcium ion · metal · 2 copies · chains A
• CL · Chloride ion · ion · chains A
• GOL · Glycerol · additive · chains A
• PEG · Di(hydroxyethyl)ether · additive · chains A, P

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 · 625 Ų buried · 13 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified, 1 covalent (covalent ligand, oxidation, phosphorylation).

Compared structures

• 7BI3 · 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-179 · 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
• Q04206 · AlphaFold monomer V2.0 prediction for transcription factor P65 (Q04206) · a predicted model of the same protein · chain P against A, TM-score 0.48

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 Q04206
• Elsewhere: RCSB PDB 7BI3 · PDBe 7BI3 · UniProt P31947 · UniProt Q04206