Figure 5
From: Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
(A) Distance between the ligand and H41–C145 catalytic dyad centres of mass (dcom) plotted for 50 LB-PaCS-MD cycles. (B) Pairwise structural alignment is consistent with the ligand-binding pocket at Mpro active site. (C) Corresponding volume depth compared to that of the SARS-CoV-2 Mpro/X77 complex (6W63) crystal structure.
