Fig. 11.
(a) Main conformational changes occurring in the G72S mutated form of MexA after ∼1.5 μs in two independent MD simulations. The X-ray crystal structure elongated shape (left) evolves into a more folded conformation (right), in which the α-hairpin and the MP domains collapse onto the β-barrel domain due to rotation of the peripheral domains (shown by black arrows). (b) MexAG72S representative conformation of the closed state. Pairs of amino acids contributing to stabilization of the complex for more than 10 kcal mol–1 are highlighted by skyblue van der Waals spheres. Adapted with permission from [164].