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. Author manuscript; available in PMC: 2019 Jan 2.
Published in final edited form as: Mol Pharm. 2017 Dec 12;15(1):279–288. doi: 10.1021/acs.molpharmaceut.7b00957

Figure 5.

Figure 5

Crystal structures of CYP3A4 bound to the 5a–c analogs. A–C, The binding mode of 5a, 5b and 5c, respectively. The Phe304-containing portions of the I-helix in the inhibitor-bound and ligand-free (5VCC) structures of CYP3A4 are displayed in black and gray, respectively. Polder omit maps contoured at 4σ level are shown as green mesh; yellow dashed lines are hydrogen bonds. D–F, Structural overlays showing the extent of the I-helix displacement, position of the heme-ligating pyridine, and the ligands’ orientation in the active site cavity (top view), respectively.