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. Author manuscript; available in PMC: 2016 Nov 2.
Published in final edited form as: Inorg Chem. 2015 Oct 20;54(21):10269–10280. doi: 10.1021/acs.inorgchem.5b01576

Figure 8.

Figure 8

DFT models for Int1. Panel (A) shows Model I, and includes second- and third-sphere residues Y257, H248, N157, C200, W192, R243, R293, and three crystallographic waters (WatA-C) adjacent to the active site (PDB 5BWH). Panel (B) shows Model II for Int1; the residues R243, R293, and two of the crystallographic waters (WatA and WatB) have been removed. Panel (C) shows Model III in which the substrate acetic acid side chain has been truncated and is replaced by a methyl group. Hydrogen atoms have been omitted for clarity.