A computational approach is used to predict the function of an uncharacterized enzyme by docking high-energy intermediate forms of candidate metabolites into its purported binding site. The docking experiments predicted that the enzyme would be able to deaminate intermediates of 5-methylthioadenosine and S-adenosylhomocysteine, a prediction confirmed by biochemical experiments and examination of the X-ray crystal structure of the protein.
- Johannes C. Hermann
- Ricardo Marti-Arbona
- Frank M. Raushel
