Table 3.
Summary of the docking results
Binding modes A and B are defined under “Results and Discussion.”
| Substrate | Generated conformations | Binding mode | Predicted free energy | Binding mode frequencya | Predicted product stereochemistry |
|---|---|---|---|---|---|
| kcal/mol | |||||
| d-Glyoxylate | 11 | B | −17.96 | 3/11 | R |
| A | −17.94 | 5/11 | NPb | ||
| Pyruvate | 9 | B | −22.38 | 4/9 | R |
| A | −22.19 | 5/9 | NP | ||
| 3-Hydroxypyruvate | 20 | B | −27.01 | 12/20 | R |
| A | −26.56 | 7/20 | NP | ||
| l-Ribulosonic acid | 47 | B | −35.60 | 4/47 | R |
| A | −33.29 | 5/47 | NP | ||
| 2KLG | 54 | B | −39.77 | 11/54 | R |
| A | −37.52 | 3/54 | NP |
a Binding mode frequency was calculated as the number of conformations for each binding mode divided by the total number of binding conformations obtained.
b NP, no protonation.