Table 3
Docking of AQ to CYP2C8, 2C9, 2C18, and 2C19
| P450s | Cavity Radius | Hits | Distance (Å)3-a |
|---|---|---|---|
| CYP2C8 | 15 Å | 5 | 2.47–7.94 |
| 12 Å | 7 | 2.65–4.10 | |
| 10 Å | 2 | 2.29–3.44 | |
| CYP2C9 | 15 Å | 1 | |
| 12 Å | 0 | ||
| 10 Å | 1 | ||
| CYP2C18 | 15 Å | 0 | |
| 12 Å | 0 | ||
| 10 Å | 2 | ||
| CYP2C19 (many different solutions of binding modes) | 15 Å 12 Å 10 Å | 0 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.
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↵3-a The distance from the hydrogen on the carbon adjacent to site of N-desethylation to the oxygen ligated to the heme.