Fig. 2: MSM metastable states of p38α MAPK-1 complex.
From: Decisive role of water and protein dynamics in residence time of p38α MAP kinase inhibitors
a Pseudo free energy map of distributions along time-lagged independent components (ICs) 1 and 2. b Separation of the three metastable states (1-S1–1-S3) by PCCA++ analysis. Equilibrium probability (πi) for each state is indicated together with circles, which exhibit an area that is relative to their state probability. c Representative conformations of the metastable states. Each metastable state (1-Si) is illustrated with three representative structures (colored cartoons: 1-S1, blue; 1-S2, purple; 1-S3, orange) and the simulation starting conformation is shown as a reference in gray. Locations of Thr175 Cα-atoms are highlighted with green spheres.
