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. Author manuscript; available in PMC: 2017 Sep 14.
Published in final edited form as: J Am Chem Soc. 2016 Sep 1;138(36):11890–11895. doi: 10.1021/jacs.6b06843

Figure 4. A simplified molecular complex mimicking the active site geometry of KSI used for DFT calculations.

Figure 4

To construct the complex for KSI-Cl-Y16, phenol, 2-Chlorophenol and acetic acid are used to represent the active site residues Y32/Y57, Cl-Y16, and Asp 103, respectively and 2-Cyclohexen-1-one (Pmini) mimics the A-ring of 19NT that is directly involved in the H-bond network.16 The heavy atom coordinates were taken from the crystal structures and fixed. The hydrogen atoms were added and their positions were optimized by energy minimization at the B3LYP/6-31G(d,p) level. The same strategy is applied to KSI-Cl-Y32 and KSI-Cl-Y57, as shown in Figure S5.