Fig. 2: Effect of F-actin binding on the structure of PaExoY.
From: Mechanism of actin-dependent activation of nucleotidyl cyclase toxins from bacterial human pathogens
a Atomic model of the PaExoY with focus on the nucleotide-binding pocket (NBP). b Principal component (PC) analysis of the different simulations. Each point represents a conformation projected onto the first two principal components. For each trajectory, time progresses as the color goes from dark to bright. Blue and green correspond to free PaExoY, while yellow, cyan, orange, and purple correspond to the F-actin-PaExoY complex. The white dot represents the starting conformation for all simulations. The structures on the right from the plot show the nature of the variation along each component. c Collection of the paths (white) with the shortest possible path (light blue) connecting His-291 at the active site of PaExoY with different regions interacting with actin.
