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(a) Structure of the piano stool complex cofactor. (b) Reaction conditions and results of imine reduction to 3 with computationally designed mutants. (c) X-ray structure of WT ATHase (PDB 3ZP9) used as a template for computational optimization; residues that stabilize the complex are shown in purple. Reproduced with permission from ref (24). Copyright 2015 American Chemical Society.
