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Geometric analysis of MD results for CYP1A2 WT and mutants
Hits represent the MD frames where phenacetin was in the productive binding orientation, as evaluated by the geometric criterion: r ≤ 3.5 Å and θ ≥ 120°.
| CYP1A2 | Number of Hits |
|---|---|
| WT | 64 |
| T124S | 0 |
| T223N | 0 |
| V227G | 4 |
| N312L | 0 |
| L382V | 134 |
| L382V/T223N | 252 |
| L382V/T223N/N312L | 308 |
