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. Author manuscript; available in PMC: 2014 Oct 10.
Published in final edited form as: J Med Chem. 2013 Sep 30;56(19):10.1021/jm401067s. doi: 10.1021/jm401067s

Figure 3. Comparison of the 14t binding mode with NEE and VNF.

Figure 3

View of the 14t-bound TbCYP51 clipped by a plane through the binding site. A hydrophobic cavity accommodating the indole ring of 14t (yellow) extends toward F110 (A). This extension accommodates a substituted benzyl ring in NEE (purple) (PDB ID 4H6O) (B) or biaryl moiety of VNF (pink) (PDB ID 3KSW) in the corresponding TcCYP51 co-crystal structures. (C). Both structures were superimposed on the 14t-bound TbCYP51.