Journal Article


Jens Erik Nielsen
Lawrence P. McIntosh
Peter B Crowley
Nikolaj Georgi
Helen Webb
Emanuel Sá Miranda
Damien Farrell



magnetic resonance spectroscopy kinetics chemistry hydrogen ion concentration protein stability algorithms proteins

Titration_DB: storage and analysis of NMR-monitored protein pH titration curves. (2009)

Abstract NMR-monitored pH titration experiments are routinely used to measure site-specific protein pKa values. Accurate experimental pKa values are essential in dissecting enzyme catalysis, in studying the pH-dependence of protein stability and ligand binding, in benchmarking pKa prediction algorithms, and ultimately in understanding electrostatic effects in proteins. However, due to the complex ways in which pH-dependent electrostatic and structural changes manifest themselves in NMR spectra, reported apparent pKa values are often dependent on the way that NMR pH-titration curves are analyzed. It is therefore important to retain the raw NMR spectroscopic data to allow for documentation and possible re-interpretation. We have constructed a database of primary NMR pH-titration data, which is accessible via a web interface. Here, we report statistics of the database contents and analyze the data with a global perspective to provide guidelines on best practice for fitting NMR titration curves. Titration_DB is available at http://enzyme.ucd.ie/Titration_DB. Proteins 2010. (c) 2009 Wiley-Liss, Inc.
Collections Ireland -> University College Dublin -> PubMed

Full list of authors on original publication

Jens Erik Nielsen, Lawrence P. McIntosh, Peter B Crowley, Nikolaj Georgi, Helen Webb, Emanuel Sá Miranda, Damien Farrell

Experts in our system

Jens Erik Nielsen
University College Dublin
Total Publications: 27
Peter B Crowley
National University of Ireland Galway
Total Publications: 19
Damien Farrell
University College Dublin
Total Publications: 16