Figure 10.

Conformers used for ligand virtual screening and docking studies. The conformers were taken from the cluster centroids at the range between 0 and 10 kJ/mol in Figure 3. (A) M^CoV1_pro Crystallographic pose (PDB code 2BX4) and conformers C, F and H retrieved from metaDy simulations. (B) M^CoV2_pro crystallographic pose (PDB code 6LU7) and conformers G, H and I retrieved from metaDy simulations. For M^CoV1_pro only the conforme H is from well-tempered MetaDy, while for M^CoV2_pro only the conformer with this same label is from nontempered MetaDy. For all structures: RMSD (in Å) relative to crystal structure; R_av - average active site width (in Å); S1₁, S1₂, S2 and S4 loops are represented by surfaces coloured in blue, green, red and yellow, respectively. Catalytic residues His41 e Cys145 are represented in cyan sticks and residue Ala46 (M^CoV1_pro) or Ser46 (M^CoV2_pro) is represented in magenta surface. Animated gifs of both MetaDy for both M_pro can be seen in Supporting Information.