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. Author manuscript; available in PMC: 2020 May 1.
Published in final edited form as: Biochim Biophys Acta Biomembr. 2019 Feb 22;1861(5):988–996. doi: 10.1016/j.bbamem.2019.02.007

Figure 4.

Figure 4.

Spatial representation of a shortest path in a graph describing a water single file (see Methods section for details on graph construction) connecting the two bulk solutions through an AQP0-CaM pore. In this example, the path involves R187 and H172 nitrogen atoms (CS-I), the A181 carbonyl oxygen, the Y23 hydroxyl oxygen, and the Y149 (CS-II) hydroxyl oxygen. The pore is then considered to be closed at both constriction sites with participation of Y23. Waters oxygen atoms in the set of vertices of the underlying graph are shown as red spheres. The graph edges forming the path are shown as green bonds. Amino acid residue atoms in the graph vertices set that form part of the path are labeled. Amino acid residues without atoms in the path are not shown. Hydrogen atoms were omitted for clarity.