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000646219 0247_ $$2doi$$a10.3390/kinasesphosphatases4010001
000646219 037__ $$aPUBDB-2026-00764
000646219 041__ $$aEnglish
000646219 1001_ $$00000-0001-5263-4994$$aWerner, Christian$$b0$$eCorresponding author
000646219 245__ $$aCrystallographic Fragment Screening with CK2α’, an Isoform of Human Protein Kinase CK2 Catalytic Subunit, and Its Use to Obtain a CK2α’/Heparin Complex Structure
000646219 260__ $$aBasel$$bMDPI$$c2026
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000646219 520__ $$aCK2α and CK2α’, two paralogous members of the human kinome, are catalytic subunits of protein kinase CK2. Together with the regulatory subunit CK2β, they form heterotetrameric holoenzymes. CK2 is the subject of efforts to develop effective and selective inhibitors. For this, secondary binding sites remote from the canonical ATP/GTP cavity are critical. A crystallographic fragment screening with CK2α’ crystals and an established molecular fragment collection was performed to identify new ligands at known or novel sites. It resulted in fourteen CK2α’/fragment structures. Five fragments were found at the CK2β interface of CK2α’ and three fragments at the established αD pocket, which exhibits subtle differences between CK2α and CK2α’; comparative co-crystallisations with CK2α showed that one of them binds to the αD pocket of CK2α’ exclusively. No fragments bound at the substrate-binding region of CK2α’, but a CK2α’ structure with dp10, a decameric section of the substrate-competitive inhibitor heparin, and the indenoindole-type ATP-competitive inhibitor 4w was determined. A comparison with a published CK2α/dp10 structure revealed features consistent with reports about substrate specificity differences between the isoenzymes: dp10 binds to CK2α’ and CK2α with opposite strand orientations, and the local conformations of the isoenzymes in the helix αD region are significantly different.
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000646219 7001_ $$00000-0002-8747-3112$$aBarthel, Tatjana$$b1$$eCorresponding author
000646219 7001_ $$00009-0007-5720-3078$$aHarasimowicz, Hugo$$b2$$eCorresponding author
000646219 7001_ $$00000-0002-4043-3949$$aMarminon, Christelle$$b3$$eCorresponding author
000646219 7001_ $$00000-0002-2362-7047$$aWeiss, Manfred S.$$b4$$eCorresponding author
000646219 7001_ $$00000-0003-1398-075X$$aBorgne, Marc Le$$b5$$eCorresponding author
000646219 7001_ $$00000-0002-0183-6315$$aNiefind, Karsten$$b6$$eCorresponding author
000646219 773__ $$0PERI:(DE-600)3204704-6$$a10.3390/kinasesphosphatases4010001$$gVol. 4, no. 1, p. 1 -$$n1$$p1 -$$tKinases and Phosphatases$$v4$$x2813-3757$$y2026
000646219 8564_ $$uhttps://www.mdpi.com/2813-3757/4/1/1
000646219 8564_ $$uhttps://bib-pubdb1.desy.de/record/646219/files/Crystallographic%20Fragment%20Screening%20with%20CK2%CE%B1%20an%20Isoform%20of%20Human%20Protein%20Kinase%20CK2%20Catalytic%20Subunit%20and%20Its%20Use%20to%20Obtain%20a%20CK2%CE%B1%20Heparin%20Complex%20Structure.pdf$$yRestricted
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