Table 2. Binding Energies between AChE-VX and AChE-GB and the Studied Oximes, Kox Obtained in the Literature, Contribution of Asp74 to the Binding Energy, and the Volume of the Oxime Interaction Sitea.
| oxime | binding energies (kJ mol–1) | Kox (mM) | Asp74 interaction energies (kJ mol–1) | interaction site volume (nm3) |
|---|---|---|---|---|
| AChE-VX | ||||
| HI-6 | –2022.36 | –233.47 | 0.20 | |
| 2-PAM | –894.23 | 0.2538 | –45.62 | 0.19 |
| RS41A | –102.43 | 4.638 | 1.79 | 0.33 |
| RS194B | –150.80 | 2.138 | 4.12 | 0.18 |
| RS48B | –201.81 | ___ | –14.00 | 0.25 |
| RS182A | –204.16 | ___ | –7.41 | 0.25 |
| AChE-GB | ||||
| HI-6 | –2034.62 | –174.02 | 0.36 | |
| 2-PAM | –971.34 | 0.3438 | –61.24 | 0.26 |
| RS41A | –145.65 | 1138 | –5.62 | 0.41 |
| RS194B | –126.67 | 1.938 | –4.34 | 0.33 |
| RS48B | –254.06 | ___ | –14.16 | 0.38 |
| RS182A | –356.88 | ___ | –15.19 | 0.44 |
a
Empty cells are due to data not found in the literature.