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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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MLP and electrostatic potential of AP in the Loose protomer of AcrB and AcrD. MLP isosurfaces observed within 4 Å of AP in the Loose protomer of AcrB (blue) and AcrD (red) in pre-MD (a) and the representatives of the most populated cluster (b) as seen from the centre of the protomer. The hydrophobic/aromatic residues in the AP are shown as sticks in the structures. Isosurfaces at 0.75 (solid), 0.5 (dark transparent) and 0.25 (light transparent) are shown in blue (AcrB) or red (AcrD). The HP-trap and Vestibule sites are also labeled in the pre-MD structure of AcrB. The electrostatic potential plotted on the molecular surface representation of AP in the Acr proteins in the pre-MD (c) and the most populated cluster representative (d) as seen from the periplasmic front of the protomer. The colour code is red to blue from negative (−10 k_bT/e) to positive (+10 k_bT/e) potential, where k_b is the Boltzmann constant, T is the absolute temperature and e is the electron charge.