Pairwise interaction energies for CP55,940 at CB1 WT R* model
Res | VdW | Coulomb | Total |
|---|---|---|---|
| kcal / mol | |||
| Ile1.35 | -0.47 | -0.20 | -0.66 |
| Ala1.36 | -0.59 | -0.19 | -0.78 |
| Ser1.39 | 0.59 | -6.26 | -5.67 |
| Asp2.50 | -0.84 | -0.21 | -1.04 |
| Gly2.53 | -0.91 | 0.04 | -0.87 |
| Ile2.56 | -1.15 | 0.09 | -1.05 |
| Phe2.57 | -1.16 | 0.06 | -1.10 |
| Ser2.60 | -1.07 | 0.64 | -0.42 |
| Phe2.64 | -1.88 | 0.50 | -1.38 |
| Lys3.28 | -0.41 | -6.36 | -6.77 |
| Leu3.29 | -0.42 | 0.00 | -0.42 |
| Gly3.31 | -0.93 | 0.02 | -0.91 |
| Val3.32 | -0.42 | 0.00 | -0.43 |
| Ser3.35 | -0.41 | 0.04 | -0.37 |
| Lys(373) | -2.03 | -12.88 | -14.91 |
| Ile(375) | -1.14 | 0.03 | -1.11 |
| Phe7.35 | -1.12 | 0.16 | -0.96 |
| Ala7.36 | -1.01 | -0.44 | -1.45 |
| Ser7.39 | -2.62 | -1.55 | -4.17 |
| Met7.40 | -1.44 | -0.33 | -1.76 |
| Cys7.42 | -0.39 | 0.14 | -0.24 |
| Leu7.43 | -1.42 | 0.22 | -1.20 |
| Ser7.46 | -0.21 | 0.02 | -0.18 |
| CP55,940 | 3.26 | ||
| Grand total |
|
| -44.62 |