Table 1.
Using CCG to identify poses consistent with observed binding specificity for the TF-disaccharide in complex with the mAb JAA-F11
| Predicted Overlaps Consistent with Experimenta |
||||
|---|---|---|---|---|
| Experimental Bindersb | Pose 1 | Pose 2 | Pose 3 | Pose 4 |
| Galβ1-3GalNAcα | Y | Y | Y | Y |
| Neu5Acβ2-6(Galβ1-3)GalNAcα | Y | Y | -c | Y |
| Neu5Acα2-6(Galβ1-3)GalNAcα | Y | - | - | Y |
| Galβ1-4GlcNAcβ1-6(Galβ1-3)GalNAcα | Y | Y | - | Y |
| GlcNAcβ1-6(Galβ1-3)GalNAcα | Y | Y | - | Y |
| Experimental Non-Bindersb | ||||
| Fucα1-2Galβ1-3GalNAcα | Y | Y | - | Y |
| GlcNAcβ1-3Galβ1-3GalNAcα | Y | Y | - | Y |
| GlcNAcβ1-2Galβ1-3GalNAcα | Y | Y | - | Y |
| (3S)Galβ1-3GalNAcα | Y | - | - | Y |
| Neu5Acα2-6(Neu5Acα2-3Galβ1-3)GalNAcα | Y | Y | Y | Y |
| 6S(Neu5Acα2-3Galβ1-3)GalNAcα | Y | Y | - | Y |
| Neu5Acα2-3Galβ1-3GalNAcα | Y | Y | - | Y |
| GalNAcβ1-3GalNAcα | Y | - | - | Y |
| Galβ1-3GalNAcβ | Y | Y | Y | - |
| Galβ1-3GalNAcβ1-4Galβ1-4Glcβ | Y | Y | Y | - |
a
A relative buried surface area of greater than 1 (relative to the surface are of a carbon atom (~36 Å2)) was used to categorise a predicted glycan as being a non-binder.
b
Experimental binding was based on a mean relative fluorescence signal greater than 10% of the maximum signal at each protein concentration.
c
A dash denotes that the predicted overlaps were inconsistent with the experimental array data.