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. Author manuscript; available in PMC: 2020 Nov 27.
Published in final edited form as: J Med Chem. 2019 Nov 11;62(22):10391–10401. doi: 10.1021/acs.jmedchem.9b01485

Figure 4.

Figure 4.

VFV in the human CYP51 structure (4UHI). (A) “Butterfly-like” binding mode of the inhibitor: the imidazole ring of one VFV molecule is coordinated to the catalytic heme iron, and the biphenyl arm of the other VFV molecule is protruding from the substrate entry channel (A′, F″, and the β4 hairpin are marked). (B) Enlarged view. The biphenyl ortho-F atom of the heme-coordinated VFV molecule is located 3 Å from the I-helical backbone, pushing it downstream and thus shortening the loop-like region.