Figure 1.

ATP-Competitive Inhibitor Binding to the CDK Active Site

(A) Active site sequence conservation between CDK1 and CDK2. The CDK2 structure bound to ATP is drawn (PDB: 1HCK). Residues within 4.5 Å of ATP are drawn in ball and stick mode in green and are identical between CDK1 and CDK2. The molecular surface of the bound ATP is rendered as a transparent blue surface to indicate the volume occupied within the active site.

(B) CDK inhibitors Alvocidib, AZD5438, CGP74514A, Dinaciclib, and SU9516 used in this study. The pharmacophore scaffolds are highlighted in red.