2on8

Gbeta1 stabilization by in vitro evolution and computational design

spinqualitylabelsall models 2on8, resolution 1.35Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2on8 is a 1 chain structure with sequence from Streptococcus sp. g148. Full crystallographic information is available from OCA. Related: 1pga, 1pgb, 1gb4, 1fcc, 3gb1, 1p7e Gene: spg (Streptococcus sp. G148) Activity: Glucokinase, with EC number 2.7.1.2 Resources: FirstGlance, OCA, RCSB, PDBsum Evolutionary Conservation Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf. Publication Abstract from PubMed 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. Optimization of the gbeta1 domain by computational design and by in vitro evolution: structural and energetic basis of stabilization.,Wunderlich M, Max KE, Roske Y, Mueller U, Heinemann U, Schmid FX J Mol Biol. 2007 Oct 26;373(3):775-84. Epub 2007 Aug 19. PMID:17868696 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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