Abstract
The Rosetta protein structure methodology has evolved as a comprehensive tool for protein structure prediction and protein design. The software suite includes modules for protein structure prediction, protein-protein and protein-small molecule docking, as well as protein interface, enzyme, and symmetric protein design. This paper describes two recent Rosetta successes. We describe how Rosetta’s structure prediction – when augmented with experimental data – was used to solve difficult molecular replacement problems, yielding high-resolution models for 8 of 13 structures unsolvable by alternate approaches. We also show how Rosetta may be used to redesign metalloenzyme active sites, repurposing a metal binding site to provide new catalytic activity.
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Acknowledgments
Thanks to Sagar Khare for helpful discussions on enzyme redesign.
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DiMaio, F. (2013). Protein Structure Modeling with Rosetta: Case Studies in Structure Prediction and Enzyme Repurposing. In: Read, R., Urzhumtsev, A., Lunin, V. (eds) Advancing Methods for Biomolecular Crystallography. NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6232-9_31
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DOI: https://doi.org/10.1007/978-94-007-6232-9_31
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