Fig. 4: The identification of two distinct ligand binding surfaces of CYP3A4/5 by docking studies reveals the mechanism of selective CYP3A4 inhibition.

a Illustration of the favorable CYP3A4–SCM-01 docking pose 1 and its corresponding surface 1. b Illustration of the clash between SCM-1 and CYP3A5 (circled region) if SCM-01 were to bind to CYP3A5 the same way as CYP3A4. c Illustration of the less favorable CYP3A4–SCM-01 docking pose 2 and its corresponding surface 2. d Illustration of the CYP3A5–SCM-01 docking pose 2 and its corresponding surface 2. For stick representations of SCM-01 in all panels, carbon atoms are colored in yellow, fluoride atoms colored in cyan, nitrogen atoms colored in blue, and oxygen atoms colored in red. The heme group is colored in wheat.