Fig. 2. Crystal structures of the SARS-CoV-2 3CLpro in complex with inhibitors.
Binding modes of myricetin (a), baicalein (b), and compounds 3 and 7 (c) with the SARS-CoV-2 3CLpro. The protease is shown in gray cartoon, myricetin in green sticks, baicalein in blue purple sticks, compound 3 in orange sticks, compound 7 in light pink sticks, and the surrounding residues in palecyan sticks. H-bonds are represented by black dashed lines. 2Fo-Fc density maps are shown in slate for myricetin, baicalein, 3, and 7 contoured at 1.2σ.