Identification of a Specific Inhibitor for the Dual-Specificity Enzyme SSH-2 via Docking Experiments on the Grid

The slingshot-2 (SSH-2) protein plays a significant role in different cell functions such as growth and movement. SSH-2 is a phosphatase protein that belongs to a unique class of enzymes called dual specificity phosphatases (DSP) that target the phosphothreonine and phosphotyrosine residues of mitogen-activated protein (MAP) kinases, which regulate cell growth. Because of this, it is of great interest to find specific inhibitors of DSPs such as SSH-2. Implementing an in silico platform to screen a sizable pool of chemical compounds against SSH-2 on the grid environment with the molecular docking software DOCK 6, several chemical compounds have been identified as potential inhibitors of SSH-2 activity. The issues of performing routine virtual screenings on the grid and possible improvements are also presented. The most promising inhibitor determined from standard and AMBER DOCK screenings was 2-amino-3-phosphonooxy-propanoic acid, which will be verified with wet bench testing.