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