Structure Prediction and Validation of the ERK8 Kinase Domain
Figure 3
(A), Left panel, Structure-based pharmacophore generated from the Mg++ loaded ERK8/ADP complex (coordinates were taken from the refined ERK8 structure) by using the Ligandscout software. Right panel, Structure-based pharmacophore generated by the GRID-based pharmacophore modeling approach, starting from the ligand-bound refined structure of ERK8. Features code: HYD = hydrophobic; HBA = H-bond acceptor; HBD = H-bond donor; AROM = aromatic ring; grey spheres are excluded volumes. (B), The two ligand-based pharmacophores generated with the training set of 18 different inhibitors active towards ERK8 (from Bain J, et al., 2007). Features code same as above.