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. 2012 Jan 26;51(8):1774–1786. doi: 10.1021/bi201722j

Figure 4.

Figure 4

Active site structures from AM1/CHARMM22 umbrella sampling MD simulations of sEH complexed with t-SO for two systems differing in the protonation state of His523: one in which His523 is protonated at the Nε atom and positively charged (green) and one in which His523 is not protonated at the Nε atom and is neutral (purple). The structures correspond to the reactant complexes, in which r = −2.0 Å. In the former, a hydrogen bond is observed between the His523 Nε proton and Oδ2 atom of Asp333. In the latter, a hydrogen bond is observed between the Oδ2 atom of Asp333 and the phenol hydrogen of Tyr465. Important hydrogen bonds are shown by dotted lines.