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. 2023 May 24;257:115487. doi: 10.1016/j.ejmech.2023.115487

Fig. 3.

Fig. 3

(A) Overview of the co-crystal structure of D8 bound to SARS-CoV-2 Mpro (PDB code 8I4S). The protein is shown in cartoon, and domains I, II and III are colored light orange, magenta and violet, respectively. D8 is shown as spheres with carbons in cyan. (B) Detailed binding mode of compound D8 in complex with SARS-CoV-2 Mpro. The protein is shown in gray cartoon, D8 in cyan sticks, and the selected residues in yellow sticks. Hydrogen bonds are indicated as gray dashes, and the water molecule as a red sphere. S–π, NH2–π and π–π stacks are indicated as green dashes. (C) Fo−Fc density map (contoured at 3.00σ) around D8 (cyan mesh). (D) Overlay of D8/SARS-CoV-2 Mpro (PDB code 8I4S, cyan) with 12/SARS-CoV-2 Mpro (PDB code 7LMF20, pink) complexes, highlighting the residues Gln189 and Met49. (E) Overlay of D8/SARS-CoV-2 Mpro (cyan) with baicalein/SARS-CoV-2 Mpro (PDB code 6M2N22, blue) complexes, highlighting the residues Gln189 and Met49.