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. 2018 May 10;13(5):e0197249. doi: 10.1371/journal.pone.0197249

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