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. Author manuscript; available in PMC: 2015 Dec 1.
Published in final edited form as: J Med Chem. 2014 Feb 25;57(14):5835–5844. doi: 10.1021/jm401719n

Figure 8.

Figure 8

(A) Proposed four-part Nek2 selective pharmacophore, composed of (1) solubilizing group, (2) hinge warhead, (3) aryl linker, and (4) glycine pocket moiety. (B) Crystal structure of compound 11 bound to the Nek2 kinase.55 Key residues within the ATP active site are highlighted. (C) Computational binding of compound 4 with Nek2. (D) Computational binding of compound 6 with Nek2. (E) Molecular landscape of the Nek2 kinase. Crucial regions have been highlighted to aid in the design of future inhibitors. Computational binding experiments were completed using AutoDock Vina,58 and the Nek2 crystal structure was obtained from Innocenti et al.55