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. Author manuscript; available in PMC: 2013 Apr 1.
Published in final edited form as: Antiviral Res. 2012 Feb 11;94(1):18–24. doi: 10.1016/j.antiviral.2012.02.003

Figure 5. Molecular docking of compounds 14 and 26 onto WNV protease structure.

Figure 5

The WNV protease crystal structure coordinates (PDB ID code 2FP7) were used for molecular docking. AutoDock Vina was used to dock each compound in the active site bound by Bz-Nle-Lys-Arg-Arg-H substrate-based inhibitor (Erbel et al., 2006). The solvent-accessible surface of the protein is shown in color-coded atoms (white, carbon; red, oxygen; blue, nitrogen). The catalytic triad (H51, D75, and S135) is shown as a green surface. A. The structure of the Bz-Nle-Lys-Arg-Arg-H substrate-based inhibitor bound WNV NS2B-NS3pro (Erbel et al., 2006). B. Compound 14 is shown in the orientation posed by molecular docking. Compounds 17, 18, 22 and 26 are shown in panels C, D, E and F, respectively.