Table 2.
BUDE Alanine-scanning predicted average ΔΔGbind for the hot spots (−3 kJ/mol ≥ residue contribution ≤ 3 kJ/mol) in the first binding pocket of the receptors
| First binding pocket | |||||
|---|---|---|---|---|---|
|
α4β2 receptor |
α7 receptor |
Muscle-like αβγδ receptor |
|||
| Residue | ΔΔGbind (kJ/mol) | Residue | ΔΔGbind (kJ/mol) | Residue | ΔΔGbind (kJ/mol) |
| β2D195 | 9.5 (3.6) | α7Y210 | 7.6 (2.2) | αY214 | 12.1 (2.6) |
| α4Y223 | 7.7 (2.0) | α7W77 | 5.1 (2.0) | δD201 | 6.1 (1.9) |
| α4Y230 | 3.7 (2.2) | α7Y115 | 3.8 (2.9) | δW197 | 4.6 (2.3) |
| β2W32 | 3.3 (1.7) | α7S188 | 3.7 (1.9) | δI199 | 4.0 (0.8) |
| α7D186 | 3.1 (2.1) | δD186 | 3.9 (1.7) | ||
| δE203 | 3.8 (2.0) | ||||
| αT215 | 3.1 (1.5) | ||||
The average value was calculated over the three replicates. Numbers in brackets represent the SDs (calculated over the 303 frames per complex). Note that the ΔΔGbind corresponds to the difference between mutant and wild-type complexes, and as such, positive ΔΔGbind values mean that the mutation to alanine destabilizes the complex.