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Computational design of a homotrimeric metalloprotein with a trisbipyridyl core [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages 15,012-15,017 : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory, United States. Department of Energy. Office of Basic Energy Sciences, United States. Office of Naval Research, National Institutes of Health (U.S.), and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Metal-chelating heteroaryl small molecules have found widespread use as building blocks for coordination-driven, self-assembling nanostructures. The metal-chelating noncanonical amino acid (2,2'-bipyridin-5yl)alanine (Bpy-ala) could, in principle, be used to nucleate specific metalloprotein assemblies if introduced into proteins such that one assembly had much lower free energy than all alternatives. Here in this paper, we describe the use of the Rosetta computational methodology to design a self-assembling homotrimeric protein with [Fe(Bpy-ala)3]2+ complexes at the interface between monomers. X-ray crystallographic analysis of the homotrimer showed that the design process had near-atomic-level accuracy: The all-atom rmsd between the design model and crystal structure for the residues at the protein interface is ~1.4 Å. These results demonstrate that computational protein design together with genetically encoded noncanonical amino acids can be used to drive formation of precisely specified metal-mediated protein assemblies that could find use in a wide range of photophysical applications.
Report Numbers
E 1.99:1379621
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Note
Published through SciTech Connect.
12/08/2016.
"ark:/13030/qt0fm9v503"
Proceedings of the National Academy of Sciences of the United States of America 113 52 ISSN 0027-8424 AM
Jeremy H. Mills; William Sheffler; Maraia E. Ener; Patrick J. Almhjell; Gustav Oberdorfer; José Henrique Pereira; Fabio Parmeggiani; Banumathi Sankaran; Peter H. Zwart; David Baker.
Funding Information
AC02-05CH11231
N00014-14-1-0757
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