Fig. 2: SMD simulations of Izumo1:Juno unbinding.
From: Multi-state catch bond formed in the Izumo1:Juno complex that initiates human fertilization
a Known Izumo1:Juno binding interface shown in orange (Cluster 1) and yellow (Cluster 2), with the secondary binding interface shown in red (Cluster 3) (Supplementary Table 3). Circles highlight specific Izumo1 and Juno residues used in mutational studies. b Example of Izumo1:Juno unbinding along the known binding interface as part of the two-state (2-S) pathway. c Example of Izumo1:Juno forming the Cluster 3 interactions during unbinding as part of the three-state (3-S) pathway. In (b and c), the starting distance between C-terminal residues of the equilibrated Izumo1:Juno complex is 6.8 nm. d The two-state and three-state unbinding pathway distribution across 50 SMD trajectories. e Sliding-rebinding distance vs. sliding-rebinding rate for the force-dependent rearrangement of Izumo1:Juno complexes in the two-state and three-state unbinding pathways (shaded areas, 95% CI). f Observed increases in contact area between Izumo1 and Juno in unloaded (t = 0 ns) and loaded (t = 2 ns, inlet a) complexes for the two-state and three-state unbinding pathways. g Peak forces extracted from two-state and three-state SMD simulations of Izumo1:Juno complexes. For (d–g), n = 10 and n = 10 for 2-S and 3-S, respectively. Boxplots show the median, interquartile range (IQR), and whiskers extending to 1.5 times the IQR. Points beyond the whiskers are outliers.
