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. 2019 Aug 29;141(37):14752–14763. doi: 10.1021/jacs.9b06776

Figure 3.

Figure 3

Exemplary force–extension traces from steered molecular dynamics simulations. Plots represent the three types of rupture events observed in CttA-XDoc:CohE and ScaB-XDoc:CohE simulations. (A) For CttA-XDoc:CohE, one-step rupture events were observed in 57 out of 75 replicas. (B) For ScaB-XDoc:CohE, one step rupture events were observed in 34 out of 75 replica simulations. In the one-step event, all three domains (Coh, Doc, Xmod) remained intact following rupture. (C) For CttA-XDoc:CohE, a destabilization of Doc during breakage was observed in 16 out of 75 replicas. (D) For ScaB-XDoc:CohE, Doc destabilization occurred in 39 out of 75 replicas. Doc partial unfolding led to multipeak force vs extension traces that were highly variable in replica simulations. (E) For CttA-XDoc:CohE, Xmod unfoding was observed in 2 out of 75 replicas. (F) For ScaB-XDoc:CohE, Xmod unfolding was also observed in 2 out of 75 replicas. Xmod unfolding led to multipeak traces that were variable in each trajectory. The first and largest peak in these cases corresponded to the loss of contact between Xmod and Doc insert regions.