Table 6.
Hydrogen bonds in the structures obtained in the FES calculations (the most stable conformation of the ligand for Sets 1 and 3)
| Residues | Set 1 | Set 2 (2WI7) | Set 2 (3FT5) | Set 2 (2WI7 + Wat2) | Set 2 (3FT5 + Wat1) | Set 3 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| n | r | n | r | n | r | n | r | n | r | n | r | |
| Asp93 | 5 | 2.01 ± 0.07 | 4 | 1.90 ± 0.03 | 4 | 2.15 ± 0.10 | 4 | 1.87 ± 0.03 | 3 | 1.98 ± 0.01 | 10 | 1.69 ± 0.04 |
| Wat1 | 5 | 2.57 ± 0.15 | 4 | 2.16 ± 0.07 | 4 | 2.12 ± 0.07 | 10 | 2.39 ± 0.09 | ||||
| Wat2 | 5 | 2.28 ± 0.09 | 4 | 2.17 ± 0.19 | 3 | 2.16 ± 0.03 | 3 | 2.12 ± 0.11 | ||||
| Asn51 | 1 | 2.11 | ||||||||||
| Wat3 | 5 | 2.22 ± 0.04 | 4 | 2.33 ± 0.05 | 1 | 2.50 | 4 | 2.17 ± 0.05 | 1 | 2.43 | 10 | 1.95 ± 0.27 |
| Gly97 | 1 | 2.50 | 10 | 2.05 ± 0.05 | ||||||||
| Thr184 | 1 | 2.46 | 10 | 1.88 ± 0.09 | ||||||||
| Asn51a | 5 | 3.94 ± 0.06 | ||||||||||
For each interaction, the number of structures in which this interaction is found is given (n, out of 5, 4, and 10 structures for sets 1–3, respectively) and the average distance for the various ligands over average in the λ = 0 or 1 simulations (r in Å), together with the standard deviation over the n ligands. Wat1–Wat3 are crystal-water molecules. No cation–π interactions with Lys122 were found for any ligand
aInteraction in which the plane of the sidechain amide group is nearly parallel to the plane of the aromatic ring. The average distance between the Nε2 of Asn51 and the centre of the aromatic ring is given