1.8.4.10 | virtual ligand docking simulations with inhibitors. For 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-sulfanylethyl)amino]-9H-purin-9-yl]oxolan-2-yl]ethyl phosphate, the AMP scaffold binds within the substrate-binding pocket and establishes interactions with key active site residues |