Table 11 Pair energies in peptide binding pocket 9
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 | 68 | Asn | 9 | Ser | −0.02 | −0.05 | 0 | 0.07 | 0 | −0.04 |
A | 69 | Asn | 9 | Ser | −0.9 | −1.73 | 0.18 | 1.99 | −1.16 | −0.18 |
A | 70 | Leu | 9 | Ser | 0 | −0.01 | 0 | 0.01 | 0 | 0 |
A | 72 | Thr | 9 | Ser | 0.59 | −0.68 | 0.98 | 1.13 | −0.78 | −0.07 |
A | 73 | Leu | 9 | Ser | −0.15 | −0.23 | 0 | 0.08 | 0 | 0 |
B | 9 | Phe | 9 | Ser | 0 | 0 | 0 | 0 | 0 | 0 |
B | 55 | Asp | 9 | Ser | −0.03 | −0.40 | 0 | 0.46 | 0 | −0.09 |
B | 59 | Trp | 9 | Ser | −0.03 | −0.04 | 0 | 0.01 | 0 | 0 |
sum | −0.54 | −3.14 | 1.16 | 3.75 | −1.94 | −0.38 |