DOI: 10.1002/prot.20032. The determinants of carboxyl pK<sub>a</sub> values in turkey ovomucoid third domain

The determinants of carboxyl pKa values in turkey ovomucoid third domain

10.1002/prot.20032

Crossref journal-article

Wiley

Proteins: Structure, Function, and Bioinformatics (311)

Abstract

AbstractA computational methodology for protein pKa predictions, based on ab initio quantum mechanical treatment of part of the protein and linear Poisson–Boltzmann equation treatment of the bulk solvent, is presented. The method is used to predict and interpret the pKa values of the five carboxyl residues (Asp7, Glu10, Glu19, Asp27, and Glu43) in the serine protease inhibitor turkey ovomucoid third domain. All the predicted pKa values are within 0.5 pH units of experiment, with a root‐mean‐square deviation of 0.31 pH units. We show that the decreased pKa values observed for some of the residues are primarily due to hydrogen bonds to the carboxyl oxygens. Hydrogen bonds involving amide protons are shown to be particularly important, and the effect of hydrogen bonding is shown to be nonadditive. Hydrophobic effects are also shown to be important in raising the pKa. Interactions with charged residues are shown to have relatively little effect on the carboxyl pKa values in this protein, in general agreement with experiment. Proteins 2004;55:000–000. © 2004 Wiley‐Liss, Inc.

Bibliography

Li, H., Robertson, A. D., & Jensen, J. H. (2004). The determinants of carboxyl pKa values in turkey ovomucoid third domain. Proteins: Structure, Function, and Bioinformatics, 55(3), 689â704. Portico.

Authors 3

Hui Li (first)
Andrew D. Robertson (additional)
Jan H. Jensen (additional)

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Dates

Type	When
Created	21 years, 5 months ago (March 25, 2004, 12:53 p.m.)
Deposited	1 year, 10 months ago (Oct. 13, 2023, 6:51 p.m.)
Indexed	1 year ago (Aug. 12, 2024, 9:57 a.m.)
Issued	21 years, 5 months ago (March 5, 2004)
Published	21 years, 5 months ago (March 5, 2004)
Published Online	21 years, 5 months ago (March 5, 2004)
Published Print	21 years, 3 months ago (May 15, 2004)

Funders 0

None

BibTeX

@article{Li_2004, title={The determinants of carboxyl pKa values in turkey ovomucoid third domain}, volume={55}, ISSN={1097-0134}, url={http://dx.doi.org/10.1002/prot.20032}, DOI={10.1002/prot.20032}, number={3}, journal={Proteins: Structure, Function, and Bioinformatics}, publisher={Wiley}, author={Li, Hui and Robertson, Andrew D. and Jensen, Jan H.}, year={2004}, month=mar, pages={689–704} }

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