Fig. 2.

Predicted binding models of the WNV NS2B-NS3pro inhibitors. (A) Ligand 1; (B) ligand 2; (C) ligand 3. The NS3pro is rendered as a molecular surface, colored by its electrostatic potential. NS2B is transparent green. The approximate position of the active site is highlighted by a yellow oval. Hydrogen bonds are shown as red dotted lines. Refer to Table 1 for the ligand structures. The figure was generated using PyMol Molecular Graphics software.