Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling
Fig 3
Dynamics of the mutants characterized by their principal components display individual profiles.
PCA (backbone) score plots (heat map) of (A) GDP-bound and (B) and GTP-bound systems. Top-left boxes comprise all the systems with (A) GDP or (B) GTP. For conformational reference, the backbone conformation of RAS from the RAS–effector and RAS–GEF complexes is included in the plots, where switch-I and switch-II are in a totally closed conformation (blue crosses; from RAS–effector protein complexes) or switch-I is in a fully open conformation (cyan crosses; from a RAS–GEF complex). Reference RAS structures were obtained from HRAS–effector protein complexes (PDB IDs: 1HE8, 1LFD, 4G0N) and from the HRAS–Sos complex (PDB ID: 4NYJ).