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Optimization of the gbeta1 domain by computational design and by in vitro evolution: structural and energetic basis of stabilization

Title data

Wunderlich, Michael ; Max, Klaas E. A. ; Roske, Yvette ; Mueller, Uwe ; Heinemann, Udo ; Schmid, Franz X.:
Optimization of the gbeta1 domain by computational design and by in vitro evolution: structural and energetic basis of stabilization.
In: Journal of Molecular Biology. Vol. 373 (26 October 2007) Issue 3 . - pp. 775-784.
ISSN 0022-2836
DOI: https://doi.org/10.1016/j.jmb.2007.08.004

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Abstract in another language

Computational design and in vitro evolution are major strategies for stabilizing proteins. For the four critical positions 16, 18, 25, and 29 of the B domain of the streptococcal protein G (Gbeta1), they identified the same optimal residues at positions 16 and 25, but not at 18 and 29. Here we analyzed the energetic contributions of the residues from these two approaches by single and double mutant analyses and determined crystal structures for a variant from the calculation (I16/L18/E25/K29) and from the selection (I16/I18/E25/F29). The structural analysis explains the observed differences in stabilization. Residues 16, 18, and 29 line an invagination, which results from a packing defect between the helix and the beta-sheet of Gbeta1. In all stabilized variants, residues with larger side-chains occur at these positions and packing is improved. In the selected variant, packing is better optimized than in the computed variant. Such differences in side-chain packing strongly affect stability but are difficult to evaluate by computation.

Further data

Item Type: Article in a journal
Refereed: Yes
Additional notes: PubMed-ID: 17868696
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Former Professors > Professorship Biochemistry - Univ.-Prof. Dr. Franz Xaver Schmid
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Professorship Biochemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Former Professors
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 23 Apr 2015 09:33
Last Modified: 28 May 2015 15:26
URI: https://eref.uni-bayreuth.de/id/eprint/10624