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. 2022 Feb 21;23(4):2392. doi: 10.3390/ijms23042392

Figure 1.

Figure 1

SARS-CoV-2 3CLPro as a validated antiviral drug target. (A) Structural model of 3CLPro with key residues at the S1–S4 pockets shown as sticks (magenta: catalytic dyad; blue: S1; yellow: S2; orange: S3 and S4). (B) Protein surface representation of 3CLPro protomer. The lower panel indicates the locations of the S1, S2, S3, and S4 pockets, and the upper panel shows the electrostatic potentials (blue: positively charged; red: negatively charged) with a model of ligand fitted into the binding pocket. (C) The crystal structures of the designed TPMs binding to 3CLPro via C145–formyl covalent bonds. 2Fo–Fc electron densities of each TPM ligand and the C145 residue are highlighted as meshes (contoured at 1.5 σ).