Table 2.
Hydrogen bonds (first eight lines) and cation–π interactions (last line, Lys122) in the structures obtained with the induced-fit docking
| Residues | Set 1 | Set 2 | Set 2a | Set 3 | ||||
|---|---|---|---|---|---|---|---|---|
| n | r | n | r | n | r | n | r | |
| Lys58 | 1 | 2.12 | ||||||
| Asp93 | 5 | 2.08 ± 0.09 | 4 | 1.86 ± 0.07 | 4 | 1.90 ± 0.50 | 10 | 1.94 ± 0.11 |
| Wat1 | 5 | 1.90 ± 0.07 | 4 | 2.12 ± 0.14 | 4 | 2.13 ± 0.15 | 10 | 1.84 ± 0.09 |
| Wat2 | 5 | 1.94 ± 0.07 | 3 | 2.10 ± 0.05 | ||||
| Asn51 | 1 | 2.27 | 8 | 2.17 ± 0.12 | ||||
| Wat3 | 4 | 2.20 ± 0.05 | 9 | 1.97 ± 0.17 | ||||
| Gly97 | 10 | 2.19 ± 0.14 | ||||||
| Thr184 | 10 | 1.83 ± 0.08 | ||||||
| Asn51b | 5 | 4.08 ± 0.05 | 4 | 4.30 ± 0.17 | 4 | 5.38 ± 0.71 | 5 | 4.13 ± 0.71 |
| Lys112 | 8 | 5.40 ± 0.76 | ||||||
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 in these structures (r in Å), together with the standard deviation over the n structures. Wat1–Wat3 are crystal-water molecules
aA second set of docking calculations for set 2, using the 2WI7 crystal structure and keeping Wat2 for ligands 101, 105, and 106 (but not 100), done after the experimental results were revealed
bInteraction 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