Prediction of electrostatic effects of engineering of protein charges View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1987-11

AUTHORS

M J Sternberg, F R Hayes, A J Russell, P G Thomas, A R Fersht

ABSTRACT

Accurate prediction of electrostatic effects on catalytic activity is an essential component of protein design. Site-directed mutagenesis of charged groups in subtilisin of Bacillus amyloliquefaciens has provided experimental measurements of electrostatic interactions which may be used to test such theoretical methods. The pKa of the histidine of the active site has been perturbed by +0.08 to -1.0 units by modifying one or two residues. Electrostatic effects in proteins can be modelled by the algorithm of Warwicker and Watson, which uses classical electrostatics and considers both the charge position and the shape of the molecule. Here we report that the algorithm can model several pKa shifts in subtilisin to fair accuracy. More... »

PAGES

86-88

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/330086a0

DOI

http://dx.doi.org/10.1038/330086a0

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1032013914

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/3313059


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