Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.

Irina Kufareva, Benoit Bestgen, Paul Brear, Renaud Prudent, Béatrice Laudet, Virginie Moucadel, Mohamed Ettaoussi, Celine F Sautel, Isabelle Krimm, Matthias Engel, Odile Filhol, Marc Le Borgne, Thierry Lomberget, Claude Cochet & Ruben Abagyan
CK2 is a constitutively active protein kinase overexpressed in numerous malignancies. Interaction between CK2α and CK2β subunits is essential for substrate selectivity. The CK2α/CK2β interface has been previously targeted by peptides to achieve functional effects; however, no small molecules modulators were identified due to pocket flexibility and open shape. Here we generated numerous plausible conformations of the interface using the fumigation modeling protocol, and virtually screened a compound library to discover compound 1 that suppressed...
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