Table 6 Protein-DNA complexes generated for Variant I WRKY DBD with DNA motif using HADDOCK server
Models | HADDOCK score (a.u) | RMSD (A°) | Van der Waals energy (Kcal/mol) | Electrostatic energy (J) | Desolvation energy (kcal/mol | Restraints violation energy(kcal/mol) | Buried Surface Area (Å2) | Z-Score |
|---|---|---|---|---|---|---|---|---|
Cluster 1 | −111.5 ± 3.5 | 14.2 ± 0.3 | −56.4 ± 2.1 | − 310.6 ± 10.1 | 5.1 ± 2.7 | 18.2 ± 12.32 | 1365.8 ± 31.7 | −0.8 |
Cluster 2 | −109.8 ± 3.7 | 13.9 ± 0.3 | − 57.2 ± 3.3 | − 303.9 ± 31.6 | 5.6 ± 2.1 | 25.2 ± 13.49 | 1478.0 ± 111.5 | − 0.8 |
Cluster 3 | − 96.9 ± 11.6 | 5.5 ± 0.6 | − 40.7 ± 4.4 | − 287.7 ± 53.2 | −1.2 ± 3.3 | 25.4 ± 23.22 | 1179.2 ± 145.5 | − 0.2 |
Cluster 4 | − 126.2 ± 14.1 | 1.2 ± 0.7 | −57.6 ± 12.6 | − 344.7 ± 34.8 | − 10.6 ± 4.2 | 109.4 ± 17.57 | 1563.5 ± 150.0 | −1.5 |
Cluster 5 | − 100.3 ± 7.4 | 14.8 ± 0.3 | − 43.4 ± 8.5 | −279.5 ± 5.2 | − 8.9 ± 3.1 | 79.5 ± 44.82 | 1321.6 ± 73.7 | −0.3 |
Cluster 6 | −78.2 ± 10.1 | 13.3 ± 0.4 | − 25.2 ± 5.3 | − 288.4 ± 47.8 | 3.3 ± 6.0 | 13.7 ± 15.88 | 780.0 ± 88.8 | 0.7 |
Cluster 7 | − 94.6 ± 11.6 | 14.0 ± 0.4 | − 43.4 ± 6.9 | − 260.7 ± 24.9 | −12.7 ± 2.2 | 136.4 ± 29.71 | 1187.3 ± 189.7 | − 0.1 |
Cluster 8 | − 71.3 ± 7.8 | 15.5 ± 0.2 | − 18.8 ± 3.0 | − 311.7 ± 25.5 | 6.1 ± 4.6 | 37.3 ± 6.95 | 709.4 ± 25.7 | 1.0 |
Cluster 9 | −48.5 ± 3.2 | 10.9 ± 0.6 | −26.2 ± 2.9 | −99.0 ± 17.5 | −2.8 ± 4.6 | 2.8 ± 0.69 | 829.9 ± 102.4 | 2.0 |