title: Computational design of novel enzymes without cofactors.
abstract: In this review we present a recently developed computational method to design de novo enzymes. Starting from the three-dimensional arrangement of the transition state structure and the catalytic side chains around it (theozyme), RosettaMatch identifies successful placements of the theozyme into protein scaffolds. Subsequently, RosettaEnzDes (for EnzymeDesign) redesigns the active site around the theozyme for binding and stabilization of the transition state and the catalytic residues. The resulting computationally designed enzymes are expressed and experimentally tested for catalytic activity.
authors.affiliation: Molecular and Cellular Biology Program, University of Washington, 351655, Seattle, WA, 98195, USA.
authors.forename: Matthew D
authors.initials: MD
authors.lastname: Smith
authors.forename: Alexandre
authors.initials: A
authors.lastname: Zanghellini
authors.forename: Daniela
authors.initials: D
authors.lastname: Grabs-Röthlisberger
mesh_terms: D001665:Binding Sites / Q000502:physiology; D002384:Catalysis; D020134:Catalytic Domain / Q000502:physiology; D019295:Computational Biology / Q000379:methods; D004798:Enzymes / Q000737:chemistry*; D015202:Protein Engineering / Q000379:methods
chemical_list: D004798:Enzymes