Figure 5.

Analysis of salt bridge formations in HhMsrA during a 100 ns MD simulation

(A) Number of total salt bridges within HhMsrA during simulation. The black and orange lines represent data obtained in the absence and presence of KCl, respectively.

(B) 3D model of HhMsrA docking with substrate Met-S-O. The green and red regions represent the active center and Arg168, respectively. The sticks represent the substrate.

(C and D) Structure and duration analysis of residue Arg168 salt bridge in the presence (C) and absence of KCl (D).