Pairwise interaction energies for HU210 at CB1 WT and S7.39(383)A mutant R* models
Residue | HU210/CB1 R* | HU210/CB1 S7.39A R* | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| VdW | Coulomb | Total | VdW | Coulomb | Total | |||||
| kcal / mol | kcal / mol | |||||||||
| Ser1.39 | 1.93 | -7.14 | -5.21 | -0.09 | -0.12 | -0.20 | ||||
| Leu2.46 | -0.58 | -0.01 | -0.59 | -0.16 | -0.02 | -0.18 | ||||
| Asp2.50 | -2.12 | -0.69 | -2.81 | -1.45 | -0.65 | -2.10 | ||||
| Phe2.57 | -2.46 | -1.63 | -4.09 | -3.12 | -2.59 | -5.71 | ||||
| Ser2.60 | -0.06 | -0.02 | -0.08 | -0.28 | -0.02 | -0.30 | ||||
| Phe2.64 | -0.91 | -0.03 | -0.94 | -0.69 | -0.09 | -0.78 | ||||
| Lys3.28 | 0.70 | -5.40 | -4.70 | 3.05′ | -7.99 | -4.94 | ||||
| Leu3.29 | -0.79 | 0.06 | -0.73 | -0.68 | 0.06 | -0.61 | ||||
| Val3.32 | -2.32 | -0.03 | -2.35 | -1.92 | -0.03 | -1.95 | ||||
| Ser3.35 | -1.45 | 0.00 | -1.45 | -1.28 | 0.07 | -1.22 | ||||
| Phe3.36 | -1.90 | 0.08 | -1.83 | -1.70 | 0.09 | -1.61 | ||||
| Ser3.39 | -0.59 | 0.03 | -0.56 | -0.82 | 0.05 | -0.77 | ||||
| Leu6.44 | -0.09 | 0.00 | -0.09 | -0.48 | 0.02 | -0.46 | ||||
| Cys6.47 | -0.18 | 0.02 | -0.17 | -0.85 | 0.02 | -0.83 | ||||
| Leu6.51 | -0.85 | -0.04 | -0.89 | -1.22 | -0.02 | -1.24 | ||||
| Ile6.54 | -0.76 | 0.06 | -0.69 | -0.79 | 0.14 | -0.64 | ||||
| Phe7.35 | -0.18 | 0.01 | -0.17 | -0.28 | 0.00 | -0.28 | ||||
| Ala7.36 | -0.23 | -0.13 | -0.35 | -0.19 | -0.11 | -0.29 | ||||
| Ser7.39 | -0.45 | -6.74 | -7.19 | -1.83 | 0.33 | -1.51 | ||||
| Met7.40 | -0.73 | -0.19 | -0.92 | -0.86 | 0.09 | -0.76 | ||||
| Cys7.42 | -3.53 | -0.71 | -4.24 | -3.53 | -0.59 | -4.11 | ||||
| Leu7.43 | -4.07 | -0.04 | -4.11 | -4.01 | -0.13 | -4.14 | ||||
| Asn7.45 | -2.70 | -0.26 | -2.95 | -2.35 | -0.12 | -2.47 | ||||
| Ser7.46 | -0.64 | -0.03 | -0.66 | -0.56 | 0.17 | -0.39 | ||||
| Asn7.49 | -0.59 | 0.06 | -0.53 | -0.58 | 0.07 | -0.51 | ||||
| Water | -0.48 | 0.07 | -0.41 | -0.61 | -0.04 | -0.65 | ||||
| HU210 Conf Expense | 0.59 | 0.59 | ||||||||
| Grand Total |
|
| -48.13 |
|
| -38.10 | ||||