Table 4.
Molecular docking results of SLA-2*0402 and SLA-3*0401 with MHC I peptides.
| No. | Allele | Start | End | Peptide | Global Energy (kcal/mol) | vdW Energy (kcal/mol) | H-Bond Energy (kcal/mol) | Interacting Residues | Vaxijen Score | Identity (59 Isolates) |
|---|---|---|---|---|---|---|---|---|---|---|
| A1 | SLA-2*0402 | 111 | 119 | YETGYHNWY | −26.32 | −22.21 | −1.43 | Arg65, Gly69, Asn70 |
0.5659 | 72.88% |
| A2 | SLA-2*0402 | 409 | 417 | AFVLPTVRY | −23.20 | −24.38 | −1.49 | Asn66, Tyr159 |
0.7382 | 91.53% |
| A3 | SLA-2*0402 | 445 | 453 | WNPYMTGTY | −54.08 | −30.77 | −3.19 | Asn66, Asn70, Gln155 |
1.2177 | 32.20% |
| B1 | SLA-3*0401 | 166 | 174 | TAPETNWTW | −25.49 | −21.17 | −0.82 | 1.4351 | 96.61% | |
| B2 | SLA-3*0401 | 170 | 178 | TNWTWTWNT | −37.42 | −22.35 | −4.1 | Asn78, Asn81, Tyr85, Lys147, Trp148 |
1.2242 | 33.90% |
| B3 | SLA-3*0401 | 220 | 228 | RPGKNAMSF | −44.82 | −24.06 | −1.49 | Asp70, Ser151, Trp153 |
0.5339 | 91.53% |
| B4 | SLA-3*0401 | 385 | 393 | KRRSRMFAP | −33.28 | −26.27 | −3.37 | Asp70, Ser151, Gly152 |
1.2953 | 100.00% |
| B5 | SLA-3*0401 | 386 | 394 | RRSRMFAPT | −32.49 | −18.96 | −0.51 | Asp70 | 0.9148 | 100.00% |
| B6 | SLA-3*0401 | 423 | 431 | RRSWQARTR | −17.93 | −20.24 | −2.17 | Arg63, Gln156, Glu167 |
0.6504 | 76.27% |