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      Computational design of an enzyme catalyst for a stereoselective bimolecular Diels-Alder reaction.

      Science (New York, N.Y.)

      Acrylamides, chemistry, Algorithms, Butadienes, Carbon, Catalysis, Catalytic Domain, Computer Simulation, Computer-Aided Design, Crystallography, X-Ray, Enzymes, genetics, Hydrogen Bonding, Hydrophobic and Hydrophilic Interactions, Kinetics, Models, Molecular, Mutagenesis, Physicochemical Processes, Protein Conformation, Protein Engineering, Proteins, Software, Stereoisomerism, Substrate Specificity

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          Abstract

          The Diels-Alder reaction is a cornerstone in organic synthesis, forming two carbon-carbon bonds and up to four new stereogenic centers in one step. No naturally occurring enzymes have been shown to catalyze bimolecular Diels-Alder reactions. We describe the de novo computational design and experimental characterization of enzymes catalyzing a bimolecular Diels-Alder reaction with high stereoselectivity and substrate specificity. X-ray crystallography confirms that the structure matches the design for the most active of the enzymes, and binding site substitutions reprogram the substrate specificity. Designed stereoselective catalysts for carbon-carbon bond-forming reactions should be broadly useful in synthetic chemistry.

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          Author and article information

          Journal
          20647463
          3241958
          10.1126/science.1190239

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