Table 3

Docking of AQ to CYP2C8, 2C9, 2C18, and 2C19

P450sCavity RadiusHitsDistance (Å)3-a
CYP2C815 Å52.47–7.94
12 Å72.65–4.10
10 Å22.29–3.44
CYP2C915 Å1
12 Å0
10 Å1
CYP2C1815 Å0
12 Å0
10 Å2
CYP2C19 (many different solutions of binding modes)15 Å 12 Å 10 Å0 2 0

Hits were defined as a number of dockings (of 10) with the hydrogen atoms on AQ at a maximum distance of 4 Å from the oxygen atom on the heme.


  • 3-a  The distance from the hydrogen on the carbon adjacent to site of N-desethylation to the oxygen ligated to the heme.