Figure 6.

Mechanism of binding hints at competitive inhibition. Distribution of loop configuration in terms of the angle between the red and green vectors (see Figure S11 of SI) from the metadynamics simulation. The top panel shows three categories of loop configurations: open, semi open, and closed states. Representative images of the most stable ligand‐bound states are shown where the structures are arranged from open to closed configurations in clockwise fashion. Note that, while free protein belongs to the semi open configuration, the hACE2‐bound and danoprevir (and 47_68)‐bound RBD lie in the two extremes – open and closed states, respectively.