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. Author manuscript; available in PMC: 2014 Dec 29.
Published in final edited form as: Nat Commun. 2014 Dec 8;5:5635. doi: 10.1038/ncomms6635

Figure 4.

Figure 4

SMD shows unfolding of XMod destabilizes Doc:Coh binding interface. XMod was unfolded by moving the harmonic restraint to the C terminus of XMod while the N terminus was moved at 0.625 Å ns−1. (a) Surface representation of XMod-Doc:Coh complex with Doc insert sequences. Coh is shown in blue, Doc in red and green (inserts), and XMod in yellow. (b) Force time trace of XMod unfolding. The domain starts to unfold in several substeps starting at ~ 400 pN. Snapshots at different time steps are labelled I-V and are shown in (c). (d) Average number of hydrogen bonds between Doc:Coh (black) and XMod-Doc (red). XMod-Doc contact is dominated by the insert sequences 1–3. (e) Root mean squared deviation (RMSD) of Doc (black) and Coh (red).