Supporting Information for “Computational Structure-Based Redesign of Enzyme Activity”
نویسندگان
چکیده
Sec. S1 describes in more detail the protein redesign algorithms and the computational protocol, including computational experiment design and supporting data, used to redesign GrsA-PheA. Sec. S2 gives details about the structural analysis of the predicted mutants (Sec. S2.1) and the comparison to other methods and evolution (Sec. S2.2). Sec. S3 gives additional details about the experimental protocol and supporting data from the in vitro experiments. SI references (e.g., [6, 8]) are provided at the end of the SI.
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Computational structure-based redesign of enzyme activity.
We report a computational, structure-based redesign of the phenylalanine adenylation domain of the nonribosomal peptide synthetase enzyme gramicidin S synthetase A (GrsA-PheA) for a set of noncognate substrates for which the wild-type enzyme has little or virtually no specificity. Experimental validation of a set of top-ranked computationally predicted enzyme mutants shows significant improveme...
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