Theoretical pKa calculations of proteins; the tyrosine and lysine residues of b-elicitin |
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Authors: | Hans J. Vogel André H. Juffer |
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Affiliation: | (1) Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada T2N 1N4, CA |
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Abstract: | Elicitins are small proteins that are secreted by plant pathogenic fungi. In this work we have used a computer program that utilizes the boundary element method for heterogeneous dielectrics with ionic strength to calculate the pK a of all titrating groups in the 98-residue protein β-cryptogein. Our results are in reasonable agreement with the experimentally determined pK a values for the Tyr residues in the protein. We find that the functionally important Lys13 residue has a normal pK a of 10.3. Our work also shows that there is no direct correlation between the exposure of an amino acid sidechain and its pK a. Received: 24 April 1998 / Accepted: 4 August 1998 / Published online: 11 November 1998 |
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Keywords: | :β -Elicitin pKa Calculations Continuum electrostatics boundary element method |
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