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Substrate discovery workflow applied to MtCYP121. Comparative analysis between the X-ray (silver) and Modeller generated (blue) structures (A). Comparison between X-ray (silver) and docked pose (blue) for the natural Cyclo(L-tyrosyl-L-tyrosyl) ligand (B). Genetic context approach showing that Cyclo(L-tyrosyl-L-tyrosyl), substrate of CYP121, is the product of the protein Cyclo(L-tyrosyl-L-tyrosyl) synthase, encoded by the adjacent gene Rv2275 (C).
