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. Author manuscript; available in PMC: 2020 Jun 26.
Published in final edited form as: J Am Chem Soc. 2019 Jun 12;141(25):9964–9979. doi: 10.1021/jacs.9b03567

Figure 9.

Figure 9.

Structural analysis of potential locations and modes of binding of the substrate, fumitremorgin B (2), in the active site of FtmOx1 as it is configured in its ternary complex with Fe(II) and 2OG. (A) Cavity that could accommodate 2 (green contour) seen in the crystal structure of the Y140F variant, created using the program HOLLOW.78 (B) Preferred computationally-derived model of the reactant complex from docking of the substrate (green sticks) into the observed cavity. (C) Mechanistically relevant distances and potential enzyme-substrate interactions (dotted lines) seen in the preferred docking model. (D) Zoomed-in view showing the disposition of the substrate and cofactor in the preferred model.