Elucidating the structural dynamics induced by active site mutations in 3C protease of foot-and-mouth disease virus
Fig 5
Collective mode analysis from the concatenated trajectories.
(A) Eigenvalues of all the systems. (B) Cumulative percentage from the first 30 eigenvectors. (C) Projection of first two PCs. Black, red, and green colors represent the WT, C142S, and C142L systems of 3Cpro. (D, E, F) Structural changes in WT, C142S, and C142L with respect to PC1 are represented using extreme conformations with 30 frames. Black-dashed circles represent large conformational changes, and red arrows represent the size and direction of movements.