Table 1

Predicted binding energies (in kcal/mol) derived from the models of nAChR-agonist complexes.

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


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.

Schapira et al. BMC Structural Biology 2002 2:1   doi:10.1186/1472-6807-2-1

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