Homology Modeling of SmSP2 Protease Domain

A spatial model of the SmSP2 protease domain was constructed by homology modeling, as described previously [37 (link)]. Briefly, the X-ray structures of human mannan-binding lectin serine protease 1 (MASP-1) and bovine trypsin ((Protein Data Bank (PDB) entries: 3GOV and 1JRT, respectively) were used as templates. The homology module generated by the MOE program (Chemical Computing Group, Canada) was used to model the SmSP2 structure. The inhibitor conformation was refined by applying the LigX module of the MOE and the final binding mode of the inhibitor was selected by the best-fit model based on the London dG scoring function and the generalized Born method [37 (link)]. Molecular images were generated with UCSF Chimera (http://www.cgl.ucsf.edu/chimera/).