TABLE 7.
Observed hydrogen bonds (atomic distance <3.1 Å) between the ligand and the amino acids of DmADH during 650–750 ps of MD simulations
| TFE
|
PYR
|
|||
|---|---|---|---|---|
| Ionization scenario | Donor/acceptor | Occupancy (%) | Donor/acceptor | Occupancy (%) |
A: 
|
TFE/Tyr-152 | 100 | PYR-N1/Ser-139 | 100 |
| PYR-N1/Thr-141 | 28.4 | |||
| B: Ser-OH/Tyr-O−/Lys-NH2 | TFE/Tyr-152 | 100 | PYR-N1/Tyr-151 | 99.6 |
C:  †
|
NAD-O2′/TFE | 51.4 | Ser-139/PYR-N1 | 71.6 |
| TFE/NAD-O2′ | 34.7 | PYR-N1/Tyr-151 | 99.6 | |
| TFE/Tyr-152 | 100 | |||
C:  ‡
|
TFE/Tyr-411 | 100 | Ser-396/PYR-N1 | 31.6 |
| PYR-N1/Ser-3946 | 19.6 | |||
| PYR-N1/Tyr-409 | 100 | |||
Hydrogen bonds observed in >20% of the sampled coordinate sets are included. Occupancy indicates the percentage of sampled coordinate sets with that particular hydrogen bond shorter than 3.1 Å.
†
subunit A of the dimer.
‡
subunit B of the dimer.