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. 2014 Nov 4;107(9):2177–2184. doi: 10.1016/j.bpj.2014.09.010

Figure 2.

Figure 2

Different positions of Glu-15B depending on the protonation state. (A) The crystal structure (PDB ID: 3S8F (6)) with protonated Glu-15B donating an H-bond to Thr-315. The MD simulation with protonated Glu-15B remains close to this position. (B) After energy minimization, deprotonated Glu-15B accepts an H-bond from Thr-315. (C) Snapshot of the MD simulation after 15.0 ns. Glu-15B moves out of the K-channel analog toward bulk water and loses connectivity to Thr-315, which then forms an H-bond inward with the hydrogen atom pointing to the BNC and remains there for the rest of the 100 ns MD simulation. H-bonds are indicated by dashed lines. To see this figure in color, go online.