Fig. 6. The effect of nucleotide exchange on the structure of WT and mutant KRAS proteins in the MD simulations: rearrangement of the effector binding pocket on nucleotide exchange (WT-KRAS shown as an example, mid-structure of the most populated cluster). In the presence of GDP Tyr32 blocks the pocket (A), while in the GTP-bound state (B) the binding site becomes approachable (surfaces colored according to electrostatic potential (red: negative, blue positive)). For an overview of the structures of all three variants in the GDP- and GTP-bound states see ESI Fig. 1.†.
