Core Site-Moiety Maps Reveal Inhibitors and Binding Mechanisms of Orthologous Proteins by Screening Compound Libraries
Figure 5
Properties of some potent inhibitors of HpSK and MtSK.
Docked poses of NSC45611, NSC162535, and NSC45612 are located at the ATP site (H1, H2, and V1) and the shikimate site (H3, V2, and E1), and these inhibitors are competitive inhibitors of ATP and shikimate (SKM). AG538 is a competitive inhibitor of ATP, in agreement with its docked pose.