TABLE 3.
MOE scores of hP2X7 protein and gallic acid (kcal/mol).
| Mode/Rank | Affinity (kcal/mol) | Dist from rmsb* l.b | Best mode rmse u.b |
|---|---|---|---|
| 1 | −6.4 | 0 | 0 |
| 2 | −6.3 | 2.017 | 2.860 |
| 3 | −6.3 | 2.016 | 2.719 |
| 4 | −6.2 | 16.724 | 18.833 |
| 5 | −6.0 | 2.293 | 4.321 |
| 6 | −5.9 | 15.160 | 16.896 |
| 7 | −5.9 | 15.151 | 17.025 |
| 8 | −5.8 | 18.229 | 19.853 |
| 9 | −5.6 | 2.184 | 4.406 |
Explanation: The predicted binding affinity is in kcal/mol (Energy). *rmsd: RMSD was used for cross-sectional comparisons of a set of structurally approximate or related proteins to obtain differences in structural stability under these conditions. Two variants of RMSD metrics are provided, rmsd/lb (RMSD lower bound) and rmsd/ub (RMSD upper bound), representing upper and lower limits of distance or Angle, respectively.