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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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MFSs identified in the AP and DP of AcrB and AcrD. MFSs in the AP and DP of pre-MD (left panels) and the most populated cluster representative (right panel) structures of AcrB and AcrD. The binding modes of the different probes are shown as lines for hydrogen-bond donor (cyan), hydrogen-bond acceptor (violet) and aliphatic (yellow), and as CPK for aromatic (ochre) ligands. The AP and DP are marked in green and red, respectively, while the G-loop in yellow cartoon representations. (Note: The categorizing of MFSs here is arbitrary due to indistinct boundaries between the pockets. The sites not labelled as MFS here are all CSs).