Figure 7:

Orientation of imatinib in the different binding poses. In (a) and (b) we visualize the azimuthal angle ϕ and the polar angle θ respectively of the vector through atoms C₈ and N₃₆ that are located at opposite ends of imatinib (red spheres in c). The coordinate system is fixed with respect to the protein and is identical to the system used in Figures. 4, 6). The X-ray like pose is characterized by ϕ ≈ 0 and θ ≈ π/2. The symbol + marks the location of imatinib’s COM in the crystallographic state (similar to pdb id 1HYY). The three main regions are indicated in panel (a).