Journal Article


Jens Erik Nielsen
Barbara Mary Tynan-Connolly



chemistry mutation hydrogen ion concentration static electricity algorithms binding sites proteins genetics computational biology kinetics reproducibility of results

Redesigning protein pKa values. (2006)

Abstract The ability to re-engineer enzymatic pH-activity profiles is of importance for industrial applications of enzymes. We theoretically explore the feasibility of re-engineering enzymatic pH-activity profiles by changing active site pK(a) values using point mutations. We calculate the maximum achievable DeltapK(a) values for 141 target titratable groups in seven enzymes by introducing conservative net-charge altering point mutations. We examine the importance of the number of mutations introduced, their distance from the target titratable group, and the characteristics of the target group itself. The results show that multiple mutations at 10A can change pK(a) values up to two units, but that the introduction of a requirement to keep other pK(a) values constant reduces the magnitude of the achievable DeltapK(a). The algorithm presented shows a good correlation with existing experimental data and is available for download and via a web server at http://enzyme.ucd.ie/pKD.
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Jens Erik Nielsen, Barbara Mary Tynan-Connolly

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Jens Erik Nielsen
University College Dublin
Total Publications: 27