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. 2005 Jul 22;89(4):2402–2411. doi: 10.1529/biophysj.105.066647

FIGURE 8.

FIGURE 8

The final snapshot of the MD simulation for the (t0, t90) conformation where the four His-37 residues are all protonated, demonstrating the structure of the pore water (highlighted angled sticks in the picture). The His-37 (blue) and Trp-41 (green) residues are depicted as van der Waals surfaces. For the sake of clarity, one pair of His-37 and Trp-41 is not shown. Note that the pore water is able to penetrate the constrictive region lined by the His-37 and Trp-41 residues and that the ordered pore water structure may be restrictive for protons to hop into the channel.