Fig. 2.
PCA results of the 96 known KRAS structures and the trajectories extracted from MD simulations. (A) Projection of experimental structures onto the 3D space built by the first three PCs. (B) Clustering of the experimental structures based on the pairwise Euclidean distances of the first three PCs. The simulation trajectories from KRASG12C-AMG 510 (C) and KRASG12C-apo (D) are projected onto the 2D spaces built by the first three PCs. (E) The state distribution of structures in the two systems KRASG12C-AMG 510 and KRASG12C-apo, which were extracted from simulation trajectories during the 800 ns all-atom MD simulations.