Figure 2.

Comparison of substrate- and nirmatrelvir-binding interactions of SARS-CoV-2 Mpro. The interactions are represented based on Table 1. An interaction was considered as relevant if it was present in >50% of the studied enzyme-substrate or enzyme-nirmatrelvir complexes. The enzyme-substrate complexes contain modified catalytic residue (C145A). The substrate binding sites at the active site (S4-S3’) and the substrate residues (P4-P3’) that bind to these sites are labeled based on nomenclature introduced by Schechter and Berger [85], and the scissible bond is located between P1 and P1’ residues.