TABLE 2.
Computed binding energies for top scoring saccharides and lipid A poses docked to GBP
| Ligand | Einta |
|---|---|
| kcal·mol−1 | |
| Galactose (Gal) | −58.8 |
| Glucose (Glu) | −51.3 |
| Glucosamine (Gln) | −45.2 |
| N-Acetylglucosamine (GlcNAc) | −35.0 |
| 3-Deoxy-α-d-manno-octulosonic acid (KDO) | −52.5 |
| 2-N-Acetyl-3-O-acetylglucosamine (GlcNAcOAc) | −66.1 |
| GlcNAcOAc-1-phosphate | −65.7 |
| GlcNAcOAc-4-phosphate | −63.3 |
| 1,4′-Bisphosphate-GlcNAcOAc-1,6-disaccharide | −140.0 |
| Core lipid A | −126.0 |
a Eint is the sum of electrostatic and Van der Waals ligand-receptor binding energy contributions as defined in the AMBER99 force field (41).