Crystal structure of CK2 bound by compound 7

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 15% strand (DSSP).

Ligands and binding sites

• S92 · 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 11 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 24 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 450 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 7AY9 · Crystal structure of CK2 bound by compound 7 · the same entry in another collection · chain A against A, TM-score 1.00
• P68400 · AlphaFold monomer V2.0 prediction for casein kinase II subunit alpha (P68400) · a predicted model of the same protein · chain A against A, TM-score 1.00

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 P68400
• Elsewhere: RCSB PDB 7AY9 · PDBe 7AY9 · UniProt P68400