The effect of glutamic acid side chain on acidity constant of lysine in beta-sheet: A density functional theory study |
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Authors: | M Sargolzaei M Afshar M S Sadeghi M Kavee |
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Institution: | 1. Department of Chemistry, Shahrood University of Technology, Shahrood, Iran 2. Department of Physics, Iran University of Science and Technology, Narmak Tehran, 16345, Iran 3. Department of Chemistry, Islamic Azad University, Science and Research, Sirjan Branch, Arak, Iran 4. Department of Chemistry, Islamic Azad University, Marvdasht Branch, Arak, Iran
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Abstract: | In this work, the possibility of proton transfer between side chain of lysine and glutamic acid in peptide of Glu?-Ala-Lys+ was demonstrated using density functional theory (DFT). We have shown that the proton transfer takes place between side chain of glutamic and lysine residues through the hydrogen bond formation. The structures of transition state for proton transfer reaction were detected in gas and solution phases. Our kinetic studies show that the proton transfer reaction rate in gas phase is higher than solution phase. The ionization constant (pK a) value of lysine residue in peptide was estimated 1.039 which is lower than intrinsic pK a of lysine amino acid. |
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