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Molecular modeling of SCH 66712 bound to CYP2D6. AutoDock was used to model binding of SCH 66712 to the active site of CYP2D6 as described under Materials and Methods. A, docking simulation of SCH 66712 with CYP2D6 is shown. The phenyl moiety of SCH 66712 faces the heme iron. Helix I is also shown. B, active site amino acids Phe120, Phe483, Asp301, Glu216, and Thr309 are shown. The distance from Thr309 oxygen to the phenyl ring of SCH 66712 is 2.6 Å. The heme is shown in red.
