Fig. 2

Simulated interactions of 3-methylcholanthrene with CYP1A2 and CYP1A1. Placements of 3-methylcholanthrene for the 9,10- (A), 3-methyl (B), 1,2- (C) and 4,5-oxidations (D) on CYP1A2 Template, and for the 1,2- (E), 4,5- (F), 9,10- (G), 11,12- (H) and 3-methyl oxidations (I) on CYP1A1 Template are shown as cylindrical shapes of 3D-structures for the pro-metabolized molecules and as stick shapes of 3D-structures for the trigger-molecules. In the right-side of A-E, 90°-rotated structures are indicated in Width-gauge. Trigger molecules are omitted on F-I. A 2D-structure of 3-methylcholanthrene is also shown with parts of position numbers. Functional and non-functional placements are indicated with dark- and grey-colored titles. Dark arrows indicate the possible cause of defects