Biology Reference
In-Depth Information
Fig. 10.
Example of successful fragment-based virtual lead design. (a) Docked
quinoline molecule with a map of most favorable methanol poses in IDO active site.
(b) Quinoline with a map of most favorable methylamine poses. (c) Favorable poses
for linking between quinoline and side chains. (d) Docking pose of new ligand
(experimental
K
i
300 nM).
with a
K
i
of 300 nM. Based on these results, another cycle of docking/
linking experiments has been carried out in order to create further inter-
actions with other parts of the active site and to enhance the specificity
of the ligand.
References
1. Berneche S, Roux B. (2001) Energetics of ion conduction through the K
+
channel
.
Nature
414
: 73-7.
