Table 2.
Comparison between the cluster statistics of DPP4270–295 and DPP4318–343 after molecular recognition with RBD-up conformation through the HADDOCK tool.
| HADDOCK Score * | Cluster Size | RMSD ** | VdW Energy | Electrostatic Energy | Desolvation Energy | BSA *** | Z-Score **** | |
|---|---|---|---|---|---|---|---|---|
| DPP4270-295 | −98.1 +/− 2.9 |
53 | 0.2 +/− 0.2 | −59.6 +/− 2.8 | −108.5 +/− 15.9 | −17.8 +/− 2.8 | 1441.4 +/− 68.1 |
−2.5 |
| DPP4318-343 | −90.5 +/− 4.2 |
10 | 2.2 +/− 0.1 | −48.4 +/− 8.5 | −127.4 +/− 16.5 | −18.1 +/− 2.6 | 1270.0 +/− 23.4 |
−1.3 |
* The HADDOCK score is defined as: 1.0 Evdw + 0.2 Eelec + 1.0 Edesol + 0.1 EAIR. ** Root Main Square Deviations (RMSD) from the overall lowest-energy structure. *** Buried Surface Area. **** HADDOCK Z-score indicates standard deviations from the average cluster (the more negative, the better).