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. 2023 Feb 9;66(4):2663–2680. doi: 10.1021/acs.jmedchem.2c01627

Figure 1.

Figure 1

Nirmatrelvir inhibits SARS-CoV-2 Mpro by reversible covalent reaction with the nucleophilic Cys145. (a) Reversible covalent reaction of nirmatrelvir (PF-07321332, 1) with the nucleophilic thiolate of SARS-CoV-2 Mpro Cys145 (deprotonated by His41).1 (b) View from a crystal structure of SARS-CoV-2 Mpro (gray cartoon) in complex with nirmatrelvir (1; green carbon backbone) (PDB ID: 7TE0(22)). The thioimidate is located in an oxyanion hole (involving the main chain amide NHs of Cys145 and Gly143).