Table 2. ITC Data for Association of hMGL with GalNAc and MUC1-Based Glycopeptides in Buffered H2O and D2Oa.
|
KA
(×104 M–1) |
ΔG (kcal mol–1) |
ΔH (kcal mol–1) |
Δ−(TΔS)
(kcal mol–1) |
n |
KD (μM) |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ligand | entry | H2O | D2O | H2O | D2O | H2O | D2O | H2O | D2O | H2O | D2O | H2O | D2O |
| GalNAc | 5.64 | 13.79 | –6.49 | –7.01 | –11.30 | –6.81 | 4.81 | –0.20 | 0.99 | 0.97 | 17.70 | 7.25 | |
| MUC1-Thr4 | 7 | 14.66 | 26.88 | –7.05 | –7.41 | –11.40 | –12.50 | 4.38 | 5.13 | 0.99 | 1.00 | 6.82 | 3.72 |
| MUC1-Thr9 | 8 | 11.87 | 10.84 | –6.93 | –6.87 | –10.50 | –14.10 | 3.53 | 7.22 | 1.01 | 1.01 | 8.42 | 9.22 |
| MUC1-Thr16 | 9 | 14.47 | 16.75 | –7.05 | –7.13 | –10.00 | –14.18 | 2.95 | 7.63 | 1.03 | 1.01 | 6.91 | 5.97 |
| MUC1-Thr9,16 | 10 | 81.30 | 263.15 | –8.07 | –8.76 | –24.00 | –19.20 | 16.00 | 10.40 | 0.46 | 0.49 | 1.23 | 0.38 |
| MUC1-Thr4,16 | 11 | 144.92 | 263.15 | –8.41 | –8.76 | –22.80 | –24.60 | 14.30 | 15.80 | 0.48 | 0.50 | 0.69 | 0.38 |
| MUC1-Thr4,9 | 12 | 70.92 | 144.50 | –7.98 | –8.41 | –20.70 | –15.60 | 12.70 | 7.22 | 0.50 | 0.50 | 1.41 | 0.69 |
| MUC1-Thr4,9,16 | 13 | 166.67 | 338.98 | –8.49 | –8.91 | –30.30 | –28.50 | 21.80 | 19.50 | 0.32 | 0.32 | 0.60 | 0.29 |
a
Errors in ΔH ranged between ±0.01 and 1.12 kcal mol–1 and between ±0.01 and 0.61 μM/experiment for KD. The error values and concentrations of the ligand and lectin for each experiment are provided in the Supporting Information along with the corresponding thermograms (Figures S28–S30).