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. Author manuscript; available in PMC: 2021 Dec 7.
Published in final edited form as: Phys Chem Chem Phys. 2020 Dec 7;22(46):26652–26668. doi: 10.1039/d0cp04848h

Figure 17.

Figure 17.

Water exit pathway P2 obtained from MD simulations.57 Left: Detailed water pathway highlighting relevant residues. The pathway connects the water pool above the DNC to the outer side of the membrane via a water pocket (yellow) and two regions (pink, Gap1 and Gap2) that open towards the bulk solvent. Gap 1 is surrounded by residues Arg52II, Pro129II, Pro221, Asp220 and Leu553; Gap 2 is surrounded by residues Leu553, Asp220, Ala224, Glu203 and Phe207. Right: Water occupancy averaged over the entire trajectory (isosurface plot at 25% occupancy), showing the path that connects the water pool to the protein exterior. Figure is taken with permission from Figure 8 of Ref 57. https://doi.org/10.1016/j.bbabio.2016.06.005, copyright © 2016 Elsevier.