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A) Crystallographic pose of compound 2 (cyan sticks) covalently bound to the active site of SARS-CoV-2 3CLpro (PDB: 7BQY). B) Docking pose of the designed tripeptide aldehyde 6 (orange sticks) overlaid with the X-ray conformation of 2. The enzyme is represented as light-blue cartoons. Residues important for ligand binding are displayed as white sticks. H-bonds are depicted as dashed black lines. Hydrogens are omitted for clarity.
