Table 8 Complete docking results of the top 10 clusters obtained from the HADDOCK site
HADDOCK | Cluster 3 | Cluster 1 | Cluster 7 | Cluster 5 | Cluster 12 | Cluster 8 | Cluster 4 | Cluster 9 | Cluster 2 | Cluster 6 |
|---|---|---|---|---|---|---|---|---|---|---|
HADDOCK score | 59.9 ± 13.0 | 72.6 ± 8.9 | 87.3 ± 11.5 | 104.9 ± 14.9 | 106.5 ± 35.7 | 107.9 ± 20.2 | 115.5 ± 11.1 | 121.7 ± 2.9 | 134.9 ± 6.8 | 148.9 ± 16.8 |
Cluster size | 10 | 25 | 6 | 8 | 4 | 5 | 9 | 5 | 13 | 6 |
RMSD from the overall lowest-energy structure | 0.9 ± 0.6 | 2.3 ± 0.5 | 5.0 ± 0.1 | 7.0 ± 0.0 | 1.6 ± 0.2 | 6.4 ± 0.1 | 2.5 ± 0.1 | 2.6 ± 0.1 | 6.1 ± 0.1 | 3.6 ± 0.1 |
Van der Waals energy | -77.0 ± 8.8 | -80.8 ± 16.2 | -66.3 ± 15.4 | -60.5 ± 8.8 | -66.2 ± 8.2 | -69.2 ± 7.5 | -62.9 ± 6.7 | -63.4 ± 6.9 | -66.7 ± 5.0 | -48.6 ± 7.9 |
Electrostatic energy | -446.1 ± 77.0 | -431.4 ± 50.6 | -447.6 ± 41.6 | -471.7 ± 49.5 | -375.2 ± 55.4 | -355.7 ± 59.2 | -396.0 ± 44.6 | -390.1 ± 40.0 | -190.3 ± 34.0 | -288.2 ± 54.6 |
Desolvation energy | 15.0 ± 6.7 | 21.6 ± 4.0 | 3.4 ± 3.1 | 30.8 ± 3.8 | 13.3 ± 5.1 | 14.2 ± 3.0 | 21.7 ± 3.1 | 25.2 ± 2.2 | -0.6 ± 3.8 | 10.8 ± 3.6 |
Restraints violation energy | 2111.4 ± 126.9 | 2181.0 ± 60.8 | 2397.8 ± 67.5 | 2289.9 ± 87.7 | 2344.8 ± 209.7 | 2340.2 ± 149.0 | 2359.9 ± 72.7 | 2378.9 ± 18.3 | 2403.1 ± 81.7 | 2443.8 ± 92.9 |
Buried Surface Area | 2690.8 ± 79.2 | 2785.2 ± 72.8 | 2509.0 ± 59.6 | 2483.2 ± 114.9 | 2617.7 ± 125.8 | 2459.4 ± 113.1 | 2290.3 ± 64.3 | 2365.8 ± 24.5 | 2241.7 ± 43.0 | 2169.8 ± 53.5 |
Z-Score | -1.8 | -1.3 | -0.7 | -0.0 | 0.0 | 0.1 | 0.4 | 0.6 | 1.1 | 1.7 |