Table 7.
Data of the molecular docking between CTL Epitopes and HLA Alleles
| alleles | epitopes | HADDOCK score | Van der Waals energy | Electrostatic energy | Desolvation energy | Restraints violation energy | Buried Surface Area | RMSD from the overall lowest-energy structure | Z-Score |
|---|---|---|---|---|---|---|---|---|---|
| HLA-A*03:01 | LSHATLGNK | -66.5 ± 3.3 | -28.3 ± 3.5 | -206.2 ± 23.6 | 0.2 ± 1.9 | 28.5 ± 24.3 | 1006.2 ± 77.1 | 1.2 ± 0.1 | -1.7 |
| HLA-B*18:01 | FERWVSFGM | -101.3 ± 6.3 | -45.5 ± 6.9 | -112.0 ± 25.7 | -39.3 ± 3.5 | 58.6 ± 38.3 | 1442.7 ± 27.8 | 0.5 ± 0.3 | -1.6 |
| HLA-A*02:01 | WLLFVLEEL | -85.0 ± 0.4 | -39.3 ± 3.4 | -97.8 ± 4.0 | -29.8 ± 1.6 | 36.2 ± 21.4 | 1408.9 ± 38.7 | 2.2 ± 0.1 | -1.4 |
| HLA-A*24:02 | IYKVEAILL | -72.3 ± 2.8 | -39.3 ± 5.0 | -69.2 ± 14.9 | -22.7 ± 1.9 | 35.1 ± 19.9 | 1143.8 ± 17.1 | 1.5 ± 0.1 | -1.1 |
| HLA-B*08:01 | TPKRRNLLF | -99.3 ± 2.1 | -43.4 ± 2.8 | -220.7 ± 11.5 | -12.0 ± 4.6 | 2.8 ± 1.2 | 1447.9 ± 117.0 | 0.6 ± 0.4 | -1.6 |
| HLA-B*07:02 | GPRIGSTTM | -62.2 ± 0.8 | -35.0 ± 1.6 | -169.5 ± 9.4 | 5.9 ± 1.6 | 8.0 ± 7.7 | 1242.8 ± 24.3 | 0.2 ± 0.1 | -1.7 |
| HLA-B*58:01 | LWLPQAWPW | -93.9 ± 1.8 | -48.4 ± 2.6 | -29.3 ± 8.5 | -43.7 ± 2.3 | 40.4 ± 34.9 | 1296.0 ± 22.3 | 0.6 ± 0.1 | -1.5 |
| HLA-A*01:01 | DTMIVWEAY | -108.1 ± 3.0 | -52.8 ± 5.8 | -181.1 ± 25.2 | -19.3 ± 2.8 | 3.4 ± 3.5 | 1485.3 ± 18.1 | 0.4 ± 0.3 | -2.3 |
| HLA-B*44:03 | MELTDVLLI | -70.2 ± 3.1 | -47.4 ± 3.9 | -63.0 ± 25.0 | -10.5 ± 1.0 | 2.9 ± 1.7 | 1331.2 ± 24.4 | 0.3 ± 0.2 | -1.2 |
| HLA-B*40:02 | TELLFAPQM | -82.9 ± 2.5 | -46.1 ± 3.2 | -87.9 ± 12.5 | -20.9 ± 2.4 | 17.2 ± 13.6 | 1362.8 ± 30.6 | 0.4 ± 0.3 | -1.5 |