Research Article
Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site
Table 6
Hydrogen bonds data showing occupancy with a distance cutoff of 5 Å in the MD simulations for 3H4G.
| Donor H-X | Acceptor atom of water | 3H4G | Occupancy (%) | Distance (Å) |
| FID@C9 | 346@O | 98.82 | 3.683 | FID@O10 | 346@O | 97.55 | 3.765 | FID@C11 | 346@O | 95.27 | 4.047 | FID@C19 | 346@O | 91.91 | 4.299 | FID@O6I | 346@O | 89.64 | 3.423 |
|
|