Low-salt structure of protein kinase CK2 catalytic subunit (isoform CK2ALPHA) in complex with the indenoindole-type inhibitor 4P

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).

Ligands and binding sites

• 9YE · 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · chains A
• SO4 · Sulfate ion · ion · 10 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains B
• BU1 · 1,4-butanediol · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 422 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5ONI · Low-salt structure of protein kinase CK2 catalytic subunit (isoform CK2ALPHA) in complex… · 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 B against A, TM-score 0.99

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 5ONI · PDBe 5ONI · UniProt P68400