Table 2.
Interactions between HLA-DR1/HA and MAM
| MAM
|
||||
|---|---|---|---|---|
| Hydrogen Bondsa | Van der Waals Contactsb | |||
| HLA-DR1 | ||||
| Tyr13αc (7, 88%)d | Oη | Asp88 (58, 91%) | Oδ2 | Asp88 |
| Asp17α (20, 30%) | O | Lys92 (48, 30%) | Nζ | |
| Gln18α (68, 61%) | Oε1 | Arg91 (28, 25%) | Nη1 | Asp88, Arg91, Lys92 |
| Nε2 | Arg91 | Nη1 | ||
| Nε2 | Asp88 | Oδ1 | ||
| O | Lys92 | Nζ | ||
| Ala37α (69, 73%) | O | Gln99 (29, 85%) | Nε2 | Thr89 (40, 78%), Gln99 |
| Lys38α (47, 36%) | Arg102 (57, 43%) | |||
| Lys39α (91, 67%) | Nζ | Glu109 (56, 49%) | Oε1 | Ile106 (64, 90%), Glu109 |
| Gln57α (49, 39%) | Oε1 | Lys82 (57, 79%) | Nζ | Lys82, Glu109, Lys113 (19, 27%) |
| Leu60α (81, 86%) | Val85 (80, 91%), Ile106 | |||
| Ala61α (45, 83%) | Met78 (17, 57%) | |||
| Asn62α (5, 100%) | His14 (100, 91%) | |||
| Ile63α (11, 85%) | Val85 | |||
| Ala64α (55, 98%) | Leu81 (42, 76%), Lys82, Val85, | |||
| Val65α (41, 98%) | His14, Met78 | |||
| Lys67α (51, 65%) | Nζ | Ser84 (22, 55%) | Oγ | Ser84, Asp88 |
| Nζ | Asp88 | |||
| Nζ | Ser84 | O | ||
| Ala68α (36, 72%) | Leu81 | |||
| Tyr60β (43, 43%) | Oη | Gln17 (7, 12%) | Oε1 | |
| Gln64β (23, 31%) | Phe15 (131, 96%) | |||
| Asp66β (38, 30%) | Lys13 (32, 33%) | |||
| Leu67β (51, 73%) | Phe15 | |||
| HA peptide | ||||
| P3 Lys (26, 44%) | Nζ | Gln12 (84, 61%) | Oε1 | Gln12 |
| P5 Asn (59, 94%) | Nδ2 | Lys13 | O | Gln12, Lys13, His14 |
| P6 Thr (11, 100%) | O | His14 | Nδ1 | His14 |
| P7 Leu (21, 72%) | Lys13, His14, Phe15 | |||
| P8 Lys (104, 97%) | N | His14 | O | His14, Phe15, Asn18, |
| Nζ | Asn18 (56, 48%) | Oδ1 | Leu19 (29, 40%) | |
| Nζ | Asn18 | Nδ2 | Val 16 (18, 100%) | |
|
| ||||
| HLA-DR1/HA | MAM | |||
|
| ||||
| First PO43− | ||||
| O1 | His14 | Nε2 | ||
| Gln12 | O | |||
| O2 | Lys113 | Nζ | ||
| Asp117 | Oδ1 | |||
| O3 | P3 Lys Nζ | |||
| O4 | Gln12 | N | ||
| Asp117 | Oδ1 | |||
| Second PO43− | ||||
| O1 | P3 Lys Nζ | |||
a
Hydrogen bonds were calculated using a 2.5–3.4 Å donor-acceptor distance.
b
Van der Waals contacts <4 Å.
c
Residues that bury more than 80 Å2 or that bury more than 70% of their SAS area upon complex formation are indicated in bold face.
d
Values in parentheses indicate the buried solvent-accessible surface area (Å2) and the percentile.