FIGURE 1.

Identification of small compound IOI-42 as the inhibitor of anti-apoptotic protein hPEBP4. A, chemical structure of IOI-42. B, simulated docking model of IOI-42 (colored in brown and shown in sticks mode) and hPEBP4. The docking model was generated with the AutoDock program and was visualized with PyMOL (DeLano Scientific LLC). The left panel is an overview of the binding pocket. The electrostatic potential surface map of hPEBP4 was generated by the Adaptive Poisson-Boltzmann Solver software package. On the right panel are the predicted structural contacts of IOI-42 in the binding pocket of hPEBP4. The hydrogen bonds were represented by yellow dashed lines. Hydrophobic interactions are not shown.