Fig. 5.

The high-affinity binding hotspots of two drugs on TMPRSS2 revealed in the MD simulations. (A) The binding hotspots of Camostat. (B) The binding hotspots of Nafamostat. Each hotspot is represented by line model of the lowest-energy pose of corresponding conformational cluster of the drug (Camostat or Nafamostat). We defined the hotspots contacting the substrate-binding region as the on-target binding hotspots (orange), while the others as the off-target binding hotspots (green). Corresponding hotspots with the lowest binding energies are indicated by stick models with the energy values. The catalytic center is shown as cyan surface. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)