Fig. 1

Predicting binding poses. a NSC11668 is predicted to bind the ATP-binding pocket. Its central 1H-pyrazolo[3,4-d]pyrimidine moiety may form a cation-π interaction with R544. One if its chlorobenzene moieties may form a π–π stacking interaction with F475, as does ADP in the 3WGU structure. b Hitachimycin is similarly predicted to bind the ATP-binding pocket. One of its hydroxyl moieties may hydrogen bond with the A545 backbone. Its benzene moiety may also form a π–π stacking interaction with F475