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. 2021 May 12;296:100718. doi: 10.1016/j.jbc.2021.100718

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© 2021 The Authors

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

Long-loop unfolding in apo-langerin.A, example structures for a fully folded (A1), intermediate (A2), partially unfolded (A3), and fully unfolded (A4) state. B, example trajectory of the long-loop C_α-RMSD; 22 ns, intermediate state; 30 ns, unfolding event. C, percentage of unfolded trajectories within 220 ns determined by: last folded frame (visual), mean of last folded and first unfolded frame (visual mean), RMSD > 0.2 nm, and hydrogen bonds N287m–D308s (287m) and N288m–D308s (288m). D, decay plot of folded trajectories (last folded frame) and exponential fit (dashed line ±σ), H294⁺: H294 protonated, D308⁺: H294 and D308 protonated.