Table 1.
Top 10 hot spots of interaction (according to free energy of binding) between HLA-DRB1*03:01, human SLA/LP452-465, and the corresponding PS 120790-804 from R. prowazekii
| HLA-DRB1*03:01 | SLA/LP | Free energy (Kcal/mol) |
|---|---|---|
| Asp B57 |
Arg 462 |
−7.382 |
| Glu A55 |
Arg 453 |
−5.015 |
| Asp A66 |
Lys 459 |
−4.108 |
| Glu B9 |
Lys 549 |
−2.518 |
| Arg A76 |
Arg 465 |
−2.381 |
| Leu B53 |
Arg 462 |
−2.013 |
| Ser B11 |
Lys 459 |
−1.879 |
| Tyr B78 |
Cys 457 |
−1.158 |
| Val B85 |
Leu 454 |
−1.130 |
| Phe A54 |
Leu 454 |
−1.081 |
|
HLA-DRB1*03:01 |
PS 120 |
Free energy (Kcal/mol) |
| Lys B71 |
Glu 795 |
−5.191 |
| Asp A66 |
Lys 797 |
−3.279 |
| Arg B74 |
Glu 795 |
−3.153 |
| Glu B9 |
Lys 797 |
−2.671 |
| Arg B74 |
Leu 796 |
−1.972 |
| Asp B57 |
Asn 800 |
−1.425 |
| Tyr B61 |
Ile 801 |
−1.235 |
| Glu A55 |
Arg 794 |
−1.211 |
| Phe A54 |
Leu 792 |
−1.121 |
| Val B85 | Leu 792 | −1.057 |