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. Author manuscript; available in PMC: 2008 Sep 14.
Published in final edited form as: J Am Chem Soc. 2008 Feb 14;130(10):3053–3064. doi: 10.1021/ja076529e

Figure 3.

Figure 3

The Mg2+ positions from snapshots of simulations with Mg2+ initially placed at the C-site position. Snapshots shown are for the initial C-site position (upper left), the reactant state with C17:O2′ protonated (upper right), the reactant state with C17:O2′deprotonated (lower left), and the early transition state mimic (lower right). The Mg2+ position in the late transition state mimic is similar to the early transition state mimic (not shown). The Mg2+ ion migrates from the C-site to the position bridging the A9 and scissile phosphates, i.e., directly coordinated with the A9:O2P and C1.1:O2P, in the transition state mimic simulations and in the reactant state simulation with Mg2+ initially placed at the C-site position and with C17:O2′ deprotonated but not in the reactant state simulation with C17:O2′ protonated. The distances shown are distances to Mg2+ from A9:O2P, C1.1:O2P, and G10.1:N7.