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. Author manuscript; available in PMC: 2023 Mar 1.
Published in final edited form as: Res Microbiol. 2021 Dec 1;173(3):103901. doi: 10.1016/j.resmic.2021.103901

Fig. 1. MD analysis reveals that L118M confers increased stability of AcrB, while both variants exhibit increased flexibility of binding pockets.

Fig. 1.

(A) The AcrBL118M variant exhibits decreased RMSD values at extended simulation times. Values were derived from 100 ns molecular dynamics simulations. (B) AcrBL118M and AcrBS966A exhibit enhanced rigidity of periplasm docking domains, while the flexibilities of drug binding pockets were increased. RMSF values were calculated from the average RMSF of their constituting atoms. Relative RMSF value means RMSF of AcrB minus RMSF of variants at each residue.