Figure 3
From: Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
Possible rubraxanthone binding sites in SARS-CoV-2 Mpro, as predicted using BDK. Docked poses and 2D ligand–protein interactions of rubraxanthone (A) and inhibitor AT7519 (PDB code: 7AGA) at free Mpro allosteric site and (B) at substrate-binding Mpro allosteric site.
