Fig. 1: Predicted binding of reference binder.
From: Peptidomimetic inhibitors of TMPRSS2 block SARS-CoV-2 infection in cell culture
a Docking of ace-d-Arg-Pro-Arg-aldehyde reference binder to matriptase surrogate model (white carbon atoms and surface). For a clear view, only residues forming polar interactions (yellow dashed lines), and the catalytic residues Ser-195 and His-57 are depicted. b Docking of ace-d-Arg-Pro-Arg-aldehyde reference binder to hepsin-based TMPRSS2 homology model (white carbon atoms and surface). For a clear view, only residues forming polar interactions (yellow dashed lines) and the catalytic residues Ser-186 and His-41 are depicted. c Docking of ace-d-Arg-Pro-Arg-aldehyde reference binder to TMPRSS2 crystal structure (PDB-ID: 7MEQ, white carbon atoms and surface). For a clear view, only residues forming polar interactions (yellow dashed lines), and the catalytic residues Ser-441 and His-296 are depicted. For all panels, carbon atoms of docked ligands are shown in green, oxygen in red, and nitrogen in blue. The distance between the nucleophilic serine oxygen and the electrophilic carbon atom of the serine trap in angstrom is illustrated by a dashed blue line.
