TABLE 5.
HINT scoring of PYR and TFE in the ternary complexes after 750 ps MD simulations
| DmADH
|
DlADH
|
|||
|---|---|---|---|---|
| Ionization scenario | PYR | TFE | PYR | TFE |
A: 
|
532 | 536 | 360 | 442 |
| B: Ser-OH/Tyr-O−/Lys-NH2 | 468 | 548 | 458 | 391 |
C: 
|
717 | 544 | 559 | 572 |
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