Figure 3. Molecular interactions between Imatinib and KIT mutants.

(Left) Equilibrated MD snapshot of the Δ574–580 KIT mutant receptor in complex with Imatinib. The image is a zoomed view of the receptor binding site. The ligand is portrayed as sticks-and-balls and colored by element (C, gray; N, blue; O, red), hydrogen atoms being omitted for clarity. The protein residues mainly involved in the interaction with the inhibitor are highlighted as colored sticks and labeled. H-bonds interactions are shown as dotted black lines. (Right) Comparison of per-residue binding energy decomposition for Imatinib in complex with Δ574–580, Δ559, and T670I KIT mutant receptors.