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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
  1. For each complex: left term = binding energy, right term = Van der Waals energy of interaction. Top: Binding energies of acetylcholine and nicotine in the presence of the water molecule shown figure 3. Bottom: Binding energies of 1 and HEPES without water molecule.