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. Author manuscript; available in PMC: 2019 May 2.
Published in final edited form as: J Am Chem Soc. 2018 Sep 12;140(45):15219–15226. doi: 10.1021/jacs.8b06741

Figure 4.

Figure 4.

Binding of spiro-adamantyl amine to the Inwardclosed state. Hydrogen bonds are shown as yellow dashes. (a, b) Side views of the amantadine-bound Inwardclosed M2 structure (a, 6BKK, cyan, monomers B and D) and the spiro-adamantyl amine-bound Inwardclosed M2 structure (b, 6BMZ, yellow, monomers B and D). The spiro-adamantyl amine inhibitor binds with its ammonium group deeper in the channel. The Ala30 water layer (red) is completely displaced, and the inhibitor ammonium group is within hydrogen-bonding distance of the Gly34 water layer (purple). (c) Chemical structures of spiro-adamantyl amine (top) and amantadine (bottom) showing the adamantyl C2 and C3 symmetry axes.