Fig. 3.
Docking of lead pharmacological compounds to different structures of PLpro. Lead pharmacological compounds were docked to the naphthalene inhibitor binding pocket of different structures of PLpro (PDB ID: 6XAA, 6W9C, and 6WX4) using the QPLD protocol of Glide. Residue interactions are shown as dashed lines, including hydrogen bonds (yellow), salt bridges (magenta), π−π interactions (cyan), and π−cation interactions (green). Amino acid residues are coloured according to their properties, namely hydrophobic residues (green), polar uncharged residues (cyan), negatively charged residues (red), and glycine residues (grey). (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)