From: Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study
DP chain | position | aa | peptide position | aa | Etotal | Eatr | Erep | Esol | Ehbnd | Epair |
---|---|---|---|---|---|---|---|---|---|---|
A | 9 | Tyr | 3 | Tyr | −0.53 | −0.67 | 0 | 0.14 | 0 | 0 |
A | 22 | Phe | 3 | Tyr | −0.03 | −0.03 | 0 | 0 | 0 | 0 |
A | 54 | Phe | 3 | Tyr | −0.75 | −0.77 | 0.03 | 0 | 0 | 0 |
A | 55 | Glu | 3 | Tyr | −0.77 | −0.93 | 0 | 0.79 | −0.63 | 0 |
A | 57 | Gln | 3 | Tyr | 0 | −0.01 | 0 | 0.01 | 0 | 0 |
A | 58 | Gly | 3 | Tyr | −0.80 | −1.11 | 0 | 0.32 | 0 | 0 |
A | 62 | Asn | 3 | Tyr | 0.01 | −0.18 | 0 | 0.18 | 0 | 0 |
B | 76 | Met | 3 | Tyr | −0.28 | −0.40 | 0 | 0.11 | 0 | 0 |
B | 80 | Asn | 3 | Tyr | 0.01 | −0.07 | 0 | 0.08 | 0 | 0 |
sum | −3.14 | −4.17 | 0.03 | 1.63 | −0.63 | 0 |