Figure 4
From: PK/PD investigation of antiviral host matriptase/TMPRSS2 inhibitors in cell models
(A) The active site (left: cross-section of surface view, right: predicted binding mode of MI-485) is more buried and is lined with a cluster of positively charged arginine sidechains (highlighted as sticks) that should provide a stronger repulsive force against the most heavily charged molecule MI-21. (B) The solvent-exposed peripheral pocket (left: surface view, right: predicted binding mode of MI-485) is in general more difficult to target with small molecules, and does not exhibit any structural feature that would clearly explain the activity difference between MI-21 and the rest of the series. (Predicted binding poses in the two sites for the rest of the series of inhibitors are included in Supplementary Fig. S2).
