Fig. 4
Binding pocket conformations of SARS-CoV-2 MPro identified through volume-based clustering. (A-E) Surface representations of representative structures from five distinct clusters (Clusters 1–5), showing the variable geometry of the binding site. The catalytic residues His41 (pink) and Cys145 (green) are highlighted, with binding subsites (S1, S1’, S2, S2’, S4) labeled in red.
