Figure 8
From: Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
Interaction profile and key binding residues for rubraxanthone binding at Mpro active site in top three clusters: P3-1, P7-1, and P7-3. Residues exhibiting \(\Delta {\text{G}}_{{{\text{bind}}}}^{{{\text{residues}}}}\) < − 1 kcal/mol are labelled and drawn in right figure panel.
