Table 4.
Binding affinities and interaction between selected epitopes and HLA alleles.
| T-cell epitope | HLA allele | Epitope affinity (kcal/mol) | Control affinity (kcal/mol) | Number of hydrogen bonds (CHB) | Residues involved in CHB networks (n) |
|---|---|---|---|---|---|
| IAIVMVTIM | HLA-B*15:01 | –7.1 | –9.2 | 11 (9) | Tyr9, Rg62, Gln65, Asn70, Ser77, Trp147, Thr7, Ile8, Met9, Ile1, Ala2, Ile3, Tyr74 (13) |
| RQIAPGQTG | HLA-B*15:01 | –7.9 | –9.2 | 9 (6) | Arg62, Ser77, Asn80, Trp147, Gln2, Gly9, Gly6, Arg1, Gln2, Ala4 (10) |
| VRFPNITNL | HLA-C*06:02 | –8.3 | –8.2 | 13 (12) | Arg69, Gln70, Asn77, Lys80, Tyr84, Lys146, Trp147, Trp156, Thr7, Leu9, Asn5, Asn8, Ile6, Thr143 (15) |
| VVFLHVTYV | HLA-C*06:02 | –9.0 | –8.2 | 12 (8) | Lys80, Tyr84, Lys146, Val2, Thr7, Tyr8, Val9, Lys66, Asn77, Thr143 (10) |
| NDPFLGVYYHKNNKS | DRB1*01:01 | –6.9 | –7.7 | 15(11) | Gln9, Asn62, Trp61, Gln64, Arg71, His81, Asn82, Asn1, Tyr9, Lys14, Tyr8, Pro3, Asp2, Ser53, Glu28 (15) |
| VVLSFELLHAPATVC | DRB1*01:01 | –6.6 | –7.7 | 11(8) | Glu55, Asn69, Gln70, Arg71, Thr77, Asn82, Ala12, Thr13, Val14, Val1, Glu6, Ser4 (12) |
| LLLQYGSFCTQLNRA | DRB1*15:01 | –5.8 | –7.4 | 11(9) | Gln9, Ser53, Asn62, Trp308, His328, Asn329, Leu3, Asn13, Arg14, Gln11, Arg14, Phe8, Gln11, Leu1 (14) |
| QYIKWPWYIWLGFIA | DRB1*15:01 | –6.9 | –7.4 | 9(6) | Ser53, Glu55, Asn62, His328, Trp7, Ala15, Phe13, Tyr8, Ile14, Ile3 (10) |
CHB denotes the classical hydrogen bonds while ‘n’ is the number of interacting residues.