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. 2018 Nov 14;13(11):e0206279. doi: 10.1371/journal.pone.0206279

Fig 2. Snapshots of docked 1a to the active site of CYP3A4 (Panels A and B), and 2a to the active sites of CYP 3A4 and CYP 2C19 (Panels C and D respectively).

Fig 2

Panels A and B show two discrete binding modes for compound 1a in the active site of CYP3A4 with either the pyrimidino-piperidine ring (Panel A), or the N-ethyl (Panel B) in proximity to the putative heme iron-oxo species. The arrows in Panels C and D show the N- and O-methyl groups of 2a. Panel C shows the binding of 2a to the active site of CYP3A4 with both methyl groups in similar proximity to the putative oxidant in CYP3A4, and Panel D shows the preferred binding mode with CYP2C19, where the O-methyl group of 2a is in proximity to the putative oxidant.