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. 2021 Mar 12;9:622898. doi: 10.3389/fchem.2021.622898

FIGURE 3.

FIGURE 3

Interaction of 11a, 11b, and baicalein (PDB entry: 6M2N, 2.198 Å resolution) with SARS-CoV-2 Mpro. (A) Interaction of 11a and (B) 11b with residues at the subsites of the substrate-binding cleft. The carbon atoms of 11a and 11b are highlighted in magneta. (C) Comparison of the difference in the binding modes of 11a (red) and 11b (blue). The main difference at the P2 position is encircled. (D) The unique binding of baicalein perfectly inserted in the core position of the substrate-binding pocket where the S1/S2 subsites and the oxyanion loop shielding the active site from a peptide substrate (Su et al., 2020). Baicalein is highlighted in magneta. His41 is highlighted green and Cys145 is highlighted yellow.