Table 2 Average distances between Asp14, water molecule and the fourth hydroxyl of sugars (glucose and galactose) during MD simulations.
From: The role of water molecules in stereoselectivity of glucose/galactose-binding protein
Glucose-GGBP (Å) | Galactose-GGBP (Å) | |||||
|---|---|---|---|---|---|---|
A: Asp14 - 4th hydroxyl of glucose | B: Asp14 - Water | C: Water - 4th hydroxyl of glucose | A: Asp14 - 4th hydroxyl of galactose | B: Asp14 - Water | C: Water - 4th hydroxyl of galactose | |
Initial state (crystal structure) | 3.53 | 3.67 | 3.74 | 3.41 | 3.91 | 3.84 |
MD simulation | 3.47 | 4.02 | 3.28 | 5.25 | 3.16 | 3.28 |
(−) | −0.06 | +0.35 | −0.46 | +1.84 | −0.75 | −0.56 |
