Figure 4.

MD simulation and stability analysis of HhMsrA under conditions with or without KCl

Met-S-O was used as substrate for the simulation. The black and orange lines represent data obtained in the absence and presence of KCl, respectively.

(A) Root-mean-square deviation (RMSD) for the main chain atoms.

(B) Solvent-accessible surface area (SASA).

(C) Radius of gyration (Rg).

(D) Half-life analysis of HhMsrA in the absence and presence of KCl, each value represents the mean ± SD of three independent experiments.

(E and F) Spatial distribution of water molecules, K⁺, and Cl⁻ ions on the surface of the HhMsrA in the absence (E) and presence (F) of KCl. The protein surface, water molecules, K⁺ ions, and Cl⁻ ions are shown in gray, blue, red, and green, respectively.

(G) Number of water molecules in the active site.