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De Novo Computational Design Of Retro Aldol Enzymes. The structure with covalently bound substrate analog is similar but not identical to the design model with an RMSD over the active site residues and equivalent substrate atoms of 14Å. A covalent mechanism via enamine formation derived from a nucleophilic lysine side-chain was designed for the retro-aldolase reaction. Using new algorithms that rely on hashing techniques to construct active sites for multistep reactions we designed retro-aldolases that use four different catalytic motifs to. We report the cocrystal structures of a computationally designed and experimentally optimized retro-aldol enzyme with covalently bound substrate analogs.
De novo computational design of retro-aldol enzymes Academic Article. Computational enzyme design has emerged as a promising tool for generating made-to-order biocatalysts. Clemente4 Lindsey Doyle5 Daniela Röthlisberger1 AlexandreZanghellini12 JasmineLGallaher 1JamieLBetker FujieTanaka6 CarlosFBarbasIII6 Donald Hilvert7 Kendall N. De novo computational design of retro-aldol enzymes Jiang Lin Althoff Eric A. Galla her1 Jamie L. Although the activities of de novo enzymes are typically low they can be.
The creation of enzymes capable of catalyzing any desired chemical reaction is a grand challenge for computational protein design.
The earliest attempts at de novo design made use of the program Dezymer developed by Hellinga and Richards to design a His 3 -Fe-O 2 metal active site that was placed into thioredoxin in order to obtain a superoxide dismutase-like enzyme 8 9. 2008 Using new algorithms that employ hashing techniques to construct active sites for multi-step reactions we designed retro-aldolases that employ four different catalytic motifs to catalyze the breaking of a carbon-carbon bond in a non-natural substrate. Using new algorithms that rely on hashing techniques to construct active sites for multistep reactions we designed retro-aldolases that use four different catalytic motifs to catalyze the breaking of. Houk4 Barry L Stoddard5 David Baker123. Using new algorithms that rely on hashing techniques to construct active sites for multistep reactions we designed retro-aldolases that use four different catalytic motifs to. De Novo Computational Design of Retro-Aldol Enzymes Lin Jiang12 Eric A.