Table 8.
Statistics of the highest-scored vaccine-TLR2, TLR4, MHC-I, and MHC-II docked clusters. The most reliable cluster was selected based HADDOCK score for each complex. A negative value of the HADDOCK score projects good protein–protein interaction potential.
| Complexes | Vac-TLR2 | Vac-TLR4 | Vac-MHC-I | Vac-MHC-II |
|---|---|---|---|---|
| HADDOCK score (kJ mol−1) | −143.8 ± 3.7 | −141.9 ± 3.4 | −93.1 ± 11.8 | −74.0 ± 6.1 |
| Cluster size (nm) | 116 | 23 | 8 | 18 |
| RMSD from the overall lowest energy structure (nm) | 2.8 ± 1.6 | 0.7 ± 0.4 | 0.6 ± 0.3 | 25.5 ± 1.3 |
| Van der Waals energy (kJ mol−1) | −112.3 ± 3.9 | −100.2 ± 5.8 | −93.4 ± 10.7 | −84.7 ± 7.8 |
| Electrostatic energy (kJ mol−1) | −337.2 ± 29.0 | −428.1 ± 32.4 | −439.5 ± 39.3 | −226.9 ± 18.6 |
| Desolvation energy (kJ mol−1) | −13.8 ± 2.7 | −19.7 ± 6.0 | −1.4 ± 3.0 | −28.0 ± 5.7 |
| Restraints violation energy (kJ mol−1) | 498.3 ± 31.7 | 635.9 ± 30.0 | 895.1 ± 67.0 | 840.4 ± 61.2 |
| Buried surface area | 3737.9 ± 70.6 | 3128.7 ± 84.0 | 3019.9 ± 156.7 | 2661.8 ± 143.3 |
| Z-score | −2.5 | −2.7 | −1.9 | −1.8 |