Table 1 Predicted binding energies (in kcal/mol) derived from the models of nAChR-agonist complexes.
From: Structural model of nicotinic acetylcholine receptor isotypes bound to acetylcholine and nicotine
Receptor | Acetylcholine | Nicotine |
|---|---|---|
Alpha4-Beta2-H2O | -5.31/-22.5 | -6.02/-6.3 |
Alpha4-Beta4-H2O | -3.86/-10.0 | -4.62/-17.6 |
Alpha3-Beta2-H2O | -6.0/-13.2 | -6.71/-18.9 |
Alpha7-Alpha7-H2O | -3.61/-22.8 | -4.2/-7.2 |
AChBP-H2O | -5.8/-9.1 | -6.25/-19.3 |
Receptor | 1 | HEPES |
Alpha4-Beta2 | -10.2/7.8 | -0.6/-21.3 |
Alpha4-Beta4 | -8.3/144.8 | 0.1/-2.2 |
Alpha3-Beta2 | -10.3/5.3 | -0.8/-17.5 |
Alpha7-Alpha7 | -9.5/103.6 | 0.1/-21.7 |
AChBP | -9.4/47.7 | -2.00/-29.2 |