TABLE 1.
Molecular docking (NaV1.5–AahII) HADDOCK grouped 150 structures into 5 clusters, representing 94.0% of the water-refined HADDOCK models. The statistics of the top 5 clusters are presented in this table. The top cluster is the most reliable according to the HADDOCK score. The Z-score indicates the number of standard deviations from the mean of this cluster in terms of score (the most negative HADDOCK score is the best).
| Top 10 | Cluster 1 | Cluster 3 | Cluster 2 | Cluster 6 | Cluster 4 | Cluster 5 |
|---|---|---|---|---|---|---|
| Nr 1 best complexes | ||||||
| HADDOCK score | −100.9 ± 6.8 | −79.0 ± 6.9 | −72.7 ± 7.3 | −70.7 ± 10.7 | −64.0 ± 14.9 | −58.5 ± 6.9 |
| Cluster size | 121 | 9 | 6 | 4 | 4 | 6 |
| RMSD from the overall lowest-energy structure | 1.4 ± 0.1 | 2.5 ± 0.1 | 2.9 ± 0.2 | 2.7 ± 0.1 | 2.2 ± 0.3 | 1; 8 ± 0.0 |
| Van der Waals energy | −50.8 ± 5.8 | −53.1 ± 3.6 | −53.4 ± 8.2 | −68.7 ± 1.0 | −49.2 ± 5.5 | −58.6 ± 4.9 |
| Electrostatic energy | −84.6 ± 41.0 | −10.6 ± 11.3 | −9.1 ± 43.7 | −9.0 ± 55.2 | −8.1 ± 59.0 | −6.4 ± 30.7 |
| Desolvation energy | −34.8 ± 8.0 | −28.7 ± 5.7 | −25.2 ± 7.6 | −10.8 ± 2.9 | −24.1 ± 9.4 | −17.7 ± 12.2 |
| Restraint violation energy | 16.3 ± 14.14 | 49.3 ± 47.15 | 59.3 ± 50.53 | 64.5 ± 33.83 | 69.9 ± 153.62 | 70.3 ± 98.97 |
| Buried surface area | 1538.6 ± 119.9 | 1737.9 ± 50.4 | 1760.9 ± 129.3 | 2147.0 ± 124.8 | 1753.7 ± 82.6 | 2072.7 ± 61.6 |
| Z-score | −2.2 | −0.6 | −0.5 | −0.3 | 0.1 | 0.3 |