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. 2018 Oct 5;8:14891. doi: 10.1038/s41598-018-33143-1

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Atomistic molecular-dynamic simulation predicts aggregation-prone regions in CRAM-1 due to structural unfolding. (a,b) MD simulation in Desmond (Desmond Molecular Dynamics System, ver. 2016.4, D.E. Shaw Research, New York, NY) showing the unfolding of protein structure from initial (a) to simulation-stability (b) conformations. (c) Helical regions (red bars) indicate unfolding of N-terminal residues, plotted against simulation time (x axis). (d–g) Predicted aggregation propensity (see scale at right) of CRAM-1 alone before simulation of structural rearrangement (d), or at the end of simulation (e) and of CRAM-1 bound to mono-ubiquitin (ub1) before simulation (f), or at the end of simulation (g). (h) Schematic depiction of a proposed mechanism, wherein CRAM-1 competes with RAD-23 for binding to ubiquitin, thus impeding clearance of ubiquitinated substrates.