Table 1. Percentage of CYP2C9 channels opened during the MD simulations of the WT and the A477T mutant in the apo, diclofenac- and losartan-bound states.
Simulation system | 2a | 2b | 2c | 2ac | 2e | 2f | 4 | 5 | S1 | S2 |
---|---|---|---|---|---|---|---|---|---|---|
WT apo | 17.0 | 32.1 | 5.9 | 0.6 | 34.9 | 14.2 | 0.7 | 13.8 | 79.4 | 31.3 |
A477T apo | 20.4 | 21.7 | 6.8 | 0.1 | 33.6 | 9.1 | 0.3 | 8.0 | 67.8 | 30.1 |
WT diclofenac | 40.7 | 25.0 | 10.9 | 1.9 | 23.6 | 17.4 | 2.3 | 21.2 | 67.5 | 33.1 |
A477T diclofenac | 24.5 | 23.8 | 3.7 | 14.6 | 20.6 | 37.7 | 0.3 | 15.5 | 65.8 | 28.5 |
WT losartan | 6.2 | 5.9 | 45.6 | 0.0 | 12.6 | 6.1 | 1.6 | 8.0 | 71.7 | 12.1 |
A477T losartan | 16.3 | 21.3 | 49.7 | 0.0 | 5.7 | 12.5 | 0.1 | 10.3 | 60.5 | 22.6 |