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a, crystal structure of grazoprevir (green carbon, stick) bound to HCV NS3/4A protease (PDB code 3SUD). The salt-bridge network between Arg-123, Asp-168, and Arg-155 is indicated. b, distance between Arg-155(NH1) and Asp-168(OD1) during the 100-ns MD simulation of the WT protein. The inset on the left is the distribution of the distance, and those on the right are two snapshots highlighting the breaking and regaining of salt bridge between Arg-155 and Asp-168.
