Figure 3.

Separation process of the ACE2-S1 and S2 domain of chain C with and without Nrp1, here shown (a) in absence of Nrp1 (first of seven simulations shown) and (b) for ACE2-S1-Nrp1:S2 model 7, bottom. (S1 is in green, S2 in purple, and Nrp1 in orange.) The displacement of the S2 domain c.o.m relative to initial position is given as distance d. The time interval in the pulling simulations (1 nm/ns) between the structures shown is 2, 5, 7, 10, and 16 ns without Nrp1 bound and 2, 5, 6, and 7 ns with Nrp1 bound, respectively. (c) Plot of the distance between the S1 and the S2 c.o.ms of chain C at the time of separation (when nearest distance S1:S2 distance becomes >5 Å). Two simulations were run and reported for each model except for model 5, in which Nrp1:S1 binding is easily disconnected during the pulling of the S2 domain. To see this figure in color, go online.