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. 2017 Aug 14;7:8075. doi: 10.1038/s41598-017-08747-8

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© The Author(s) 2017

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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Main conformational states of the Thr676-loop (bottom-loop) in the Loose protomer of AcrB (left panel) and of the corresponding Ser675-loop in AcrD (right panel). The conformation of the most populated clusters and the pre-MD structures are shown in red and grey cartoons, respectively. The conformations of the G-loop are also indicated with the same colour code.