In each hormone binding site, two different binding conformations of the ligand were identified with approximately equal occupancy (shown in magenta and green in Figures 6a and 6c).
Chemotype-dependent binding conformations of HSP90α/β appear to strongly influence isoform selectivity.
Open image in new window Fig. 3 The potential binding conformations of orlistat and vibralactone in the binding site of pancreatic lipase.
Similar binding conformations of these inhibitors and good correlations between the calculated binding free energies and experimental biological activities suggest that the binding conformations of these inhibitors derived from docking procedure were reasonable.
The very similar binding conformations of these inhibitors show that they interact with HLGPa in a very similar way.
Therefore, the generated binding conformations of our inhibitor series was aligned to a 3D-pharmacophore model extracted from the COX-2-naproxen co-crystal (PDB entry 3NT1) [32].
Visual inspection for predicted binding conformations of most potent compounds 5l and 4i (IC50 = 17.2 ± 0.44 M and IC50 = 17.6 ± 0.23 M) revealed that both compounds can adopt conformation for a better fit into the binding groove of urease.
Good correlations between the predicted binding free energies and the experimental inhibitory activities suggested that the identified binding conformations of these potential inhibitors are reliable.
A good correlation between the calculated binding free energies and the experimental inhibitory activities suggests that the identified binding conformations of these potential inhibitors are reliable.
