Table 4.
Retrospective docking results against the “wild type” holo structure, using the 546 compound library of plausible substrates for members of the enolase superfmaily.
| Rank using MM-GBSA scoring | Rank using Glide SP scoring | Metabolite |
|---|---|---|
| 1 | 87 | Galactarate |
| 2 | 8 | L-Altrarate |
| 3 | 55 | D-Gularate/L-Glucarate |
| 4 | 35 | 5-Keto-4-deoxy-D-mannarate |
| 5 | 81 | 2,3-Dideoxy-D-glucarate |
| 6 | 4 | 2-Deoxy-D-glucarate |
| 7 | 48 | 2-Keto-3-deoxy-D-glucarate |
| 8 | 51 | 5-Keto-4-deoxy-D-glucarate |
| 9 | 6 | 5-Keto-4-Deoxy-L-mannarate |
| 10 | 9 | L-Talarate/L-Altrarate |
| 11 | 13 | L-Gularate |
| 12 | 40 | L-Allarate |
| 14 | 5 | L-Mannarate |
| 15 | 61 | D-Allarate |
| 16 | 54 | 3-Deoxy-D-glucarate |