Molecular docking and structural analysis of cofactor-protein interaction between NAD(+) and 11 beta-hydroxysteroid dehydrogenase type 2
Molecular docking and structural analysis of the cofactor-protein interaction between NAD(+) and human (h) or mouse (m) 11 beta-hydroxysteroid dehydrogenase type 2 (11 beta HSD2) were performed with the molecular operating environment (MOE). 11 beta HSD1 (PDB code: 3HFG) was selected as a template for the 3D structure modeling of 11 beta HSD2. The MOE docking (MOE-dock) and the alpha sphere and excluded volume-based ligand-protein docking (ASE-dock) showed that both NAD(+)-h11 beta HSD2 and NAD(+)-m11 beta HSD2 models have a similar binding orientation to the template cofactor-protein model. Our present study also revealed that Asp91, Phe94, Tyr232 and Thr267 could be of importance in the interaction between NAD(+) and 11 beta HSD2. NADP(+) was incapable of entering into the cofactor-binding site of the 11 beta HSD2 models. The present study proposes the latest models for 11 beta HSD2 and its cofactor NAD(+), and to the best of our knowledge, this is the first report of a m11 beta HSD2 model with NAD(+).
cofactor-protein interactions 11 beta hsd2 moe ase-dock anticancer drug