Figure 4.

(A) MD simulations (50 ns) of trimeric CyaA-Hly channel models in membrane of the wild-type (WT, left) and two representative mutants; Q574K (middle) and E581K (right). Total net charges (z) inside the pores are shown; (B) C_α-RMSF profiles (Arg⁵²⁸–Ala⁵⁹³) obtained from MD trajectories of 50-ns simulations of individual CyaA-Hly pore structures; and (C) the average separation distance (C_α to C_α) between three Glu⁵⁷⁰ residues on the trimeric CyaA-Hly pore models versus time during 50-ns MD simulations. Left and right panels represent the systems of Gln⁵⁷⁴ and Glu⁵⁸¹ mutants compared to the wild-type, respectively.