Ligand | Energy Component (kcal/mol−1) | ||||
---|---|---|---|---|---|
ΔEvdw | ΔEle | ΔGgas | ΔGsol | ΔGtotal | |
TcDHODH | |||||
(S)-dihydroorotate | -17.41 ± 2.00 | -17.18 ± 3.94 | -34.60 ± 4.46 | 25.42 ± 4.22 | -9.17 ± 3.44 |
Menthol | -22.33 ± 1.44 | -4.65 ± 3.45 | -26.99 ± 2.54 | 16.37 ± 3.42 | -10.62 ± 3.63 |
LbDHODH | |||||
(S)-dihydroorotate | -20.44 ± 1.98 | -27.20 ± 3.18 | -47.65 ± 3.05 | 33.76 ± 2.21 | -13.88 ± 0.34 |
Menthol | -26.22 ± 1.23 | -1.45 ± 0.73 | -27.68 ± 1.49 | 19.19 ± 276 | -8.48 ± 2.62 |
PfDHODH | |||||
(S)-dihydroorotate | -18.63 ± 2.98 | -60.50 ± 5.21 | -79.14 ± 4.00 | 50.44 ± 2.69 | -28.69 ± 3.65 |
Menthol | -26.58 ± 1.83 | -13.65 ± 1.54 | -40.23 ± 1.85 | 19.13 ± 1.74 | -21.10 ± 2.06 |