Modeling charge interactions and redox properties in DsbA.

The Journal of Biological Chemistry
J Warwicker

Abstract

Accurate prediction of charge interactions in macromolecules presents a significant challenge for computational biology. A model for the low Cys30 pKa and oxidizing power of DsbA (Gane, P. J., Freedman, R. B., and Warwicker, J. (1995) J. Mol. Biol. 249, 376-387) has been investigated experimentally (Hennecke, J., Spleiss, C., and Glockshuber, R. (1997) J. Biol. Chem. 272, 189-195), with substitutions for Glu37 and Glu38 and with residues 38-40 removed. Measured changes in Cys30 pKa and redox potential were relatively small and reported to be in contrast to model predictions. It is now shown, particularly with calculations of wild-type:mutant differences for a range of salt concentrations, that the data are consistent with the model and support the key finding that a number of different factors contribute to the oxidizing power of DsbA, so that any particular one need not necessarily be large. A feature of the model is a low protein dielectric, and higher values (which are becoming popular in predictions of pH dependence) are inconsistent with both the difference data and the wild-type Cys30 pKa.

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Citations

Dec 9, 2003·Journal of Molecular Biology·A K LappiL W Ruddock
Sep 16, 2003·Journal of Molecular Biology·Monica Sundd, Andrew D Robertson
Sep 19, 2003·Antioxidants & Redox Signaling·J BlankL W Ruddock
Sep 25, 2004·Protein Science : a Publication of the Protein Society·Jim Warwicker
Sep 2, 2004·Protein Science : a Publication of the Protein Society·Efrosini Moutevelis, Jim Warwicker
Feb 15, 2019·EcoSal Plus·Bruno MantaMehmet Berkmen
Jun 19, 2021·Nature Communications·Ryan FeehanJoanna S G Slusky
Feb 6, 2002·Biochemistry·Charles D AndrewAndrew J Doig

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