Fig. 3.
In silico binding site prediction and molecular docking study. (a) Overall structure of CVB3 3Cpro (PDB code: 2ZU3); each known active site and putative allosteric active site is highlighted with red- and blue-colored spheres, respectively. (b) The expanded putative allosteric binding site; it is composed of Arg13, Ser16, Asn50, Arg79, Glu81, and Arg84 residues. (c) and (d) Binding modes of 4 (gray), 8a (green). (e and f) Binding modes of 9e (purple), 9l (yellow). The hydrogen bond interactions are represented by green dotted lines. Important amino acids are described and labeled in green.