ArticleJournal of the American Chemical Society2011
The high dielectric constant of staphylococcal nuclease is encoded in its structural architecture.
Article in Journal of the American Chemical Society, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Metal-ligand Lability and Ligand Mobility Enables Framework Transformation via Ligand Release in a Family of Crystalline 2D Coordination Polymers.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Capturing the Effects of Explicit Waters in Implicit Electrostatics Modeling: Qualitative Justification of Gaussian-Based Dielectric Models in DelPhi.Journal of chemical information and modeling · 2020Article
- Electrostatic Environment of Proteorhodopsin Affects the pKa of Its Buried Primary Proton Acceptor.Biophysical journal · 2020Article
- Article
- Hydronium Ions Accompanying Buried Acidic Residues Lead to High Apparent Dielectric Constants in the Interior of Proteins.The journal of physical chemistry. B · 2018Article
- A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution.The Journal of chemical physics · 2017Article
- Origin of pKThe journal of physical chemistry. B · 2017Article
- A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.PLoS computational biology · 2015Article
- Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model.The journal of physical chemistry letters · 2014Review
- Uncovering pH-dependent transient states of proteins with buried ionizable residues.Journal of the American Chemical Society · 2014Article
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3 authors.
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Abstract
The pK(a) values of Lys-66, Glu-66, and Asp-66 buried in the interior of the staphylococcal nuclease Δ+PHS variant were reported to be shifted by as much as 5 pK(a) units from their normal values. Reproducing the pK(a) of these buried ionizable residues using continuum electrostatic calculations required the use of a high protein dielectric constant of 10 or higher. The apparent high dielectric constant has been rationalized as a consequence of a local structural reorganization or increased fluctuations in the microenvironment of the mutation site (Chimenti, M. S., et al. J. Mol. Biol. 2011, 405, 361-377). We have calculated the dielectric constant of Δ+PHS and the Lys-66, Asp-66, and Glu-66 mutants from first principles using the Kirkwood-Fröhlich equation and discovered that staphylococcal nuclease has a naturally high dielectric constant ranging from 20 to 30. This high dielectric constant does not change significantly with the mutation of residue 66 or with the ionization of the mutated residues. Calculation of the spatial dependence of the dielectric constant for the microenvironment of residue-66 produces a value of about 10, which matches well with the apparent dielectric constant needed to reproduce pK(a) values from continuum electrostatic calculations. Our results suggest an alternative explanation that the high dielectric constant of staphylococcal nuclease is a property resulting from the intrinsic backbone fluctuations originating from its structural architecture.
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