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Titration\_DB: Storage and analysis of NMR-monitored protein pH titration curves

TitleTitration\_DB: Storage and analysis of NMR-monitored protein pH titration curves
Publication TypeJournal Article
Year of Publication2010
AuthorsFarrell, D, Miranda, ESa, Webb, H, Georgi, N, Crowley, PB, McIntosh, LP, Nielsen, JErik
JournalPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
Volume78
Pagination843-857
Date PublishedMAR
ISSN0887-3585
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 reinterpretation. 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.

DOI10.1002/prot.22611