TABLE 2.
ICM binding energy (kcal/mol) and the corresponding HINT score for binding PYR and TFE to the enzyme models with different ionization scenarios at the active site
| DmADH
|
DlADH
|
|||||||
|---|---|---|---|---|---|---|---|---|
| PYR
|
TFE
|
PYR
|
TFE
|
|||||
| Ionization scenario | ICM | HINT | ICM | HINT | ICM | HINT | ICM | HINT |
A: 
|
−4.34 | −113 | −6.93 | 390 | −4.13 | −23 | −7.13 (0.66) | −1148 |
| B: Ser-OH/Tyr-O−/Lys-NH2 | −6.21 | 575 | −7.82 | 649 | −5.07 | 229 | −8.25 (0.00) | 605 |
C: 
|
−4.98 | −79 | −8.24 | 653 | −6.11 | 609 | −8.32 (0.03) | 654 |
D: 
|
NB | NB | NB | NB | ||||
Values in parenthesis are the RMSD values in Å of the heavy atoms of TFE from the x-ray crystallographic structure (PDB ID: 1SBY) for that particular pose. NB denotes “not bound”.