Table 3.
Mean Binding Energy (MBE) and number of solutions in each solution cluster (N Clusters) for small molecule docking of hydroxycinnamic alkyl and arabinose esters to AnFaeA (PDB: 1UZA).
| Ligand | Catalytic Orientation | Reversed Orientation | ||
|---|---|---|---|---|
| MBE (kcal/mol) | N Clusters | MBE (kcal mol) | N Clusters | |
| Alkyl esters | ||||
| MSA# | −6.46 | 15 | — | — |
| MFA | −6.32 | 9 | −5.59 | 5 |
| EFA | −6.36 | 13 | −5.97 | 3 |
| MCA* | −5.40 | 5 | −6.25 | 9 |
| MpCA* | −5.85 | 4 | −6.76 | 14 |
| Arabinose esters | ||||
| ASA# | −7.15 | 8 | — | — |
| AFA# | −5.81 | 5 | — | — |
| ACA | −5.90 | 6 | −5.72 | 3 |
| ApCA | −5.69 | 5 | −5.19 | 2 |
The lower the MBE the greater the affinity for substrate binding while having a larger number of solutions in the solution cluster indicates that the orientation is robust. *substrates have more favourable binding in a reversed orientation into the catalytic site of AnFaeA. #MSA9, ASA and AFA (this study) had no reversed orientations in simulations and are substrates for which AnFaeA shows highest catalytic activity.