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Factors Stabilizing β-Sheets in Protein Structures from a Quantum-Chemical Perspective
Martin Culka1, Lubomír Rulíšek1
1Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences , Flemingovo náměstí 2 , 166 10 Praha 6 , Czech Republic.
The Journal of Physical Chemistry. B
|July 10, 2019
Summary
Protein folding is driven by stabilizing forces. Evolution tunes intramolecular interaction energy to define beta-sheet protein folds, despite high strain in beta-strands.
Area of Science:
- Biochemistry and Molecular Biology
- Computational Chemistry
Background:
- Protein secondary structures like beta-sheets are stabilized by intramolecular interactions.
- Diverse amino acid sequences can form similar beta-sheet folds, exemplified by WW domains.
Purpose of the Study:
- To investigate the roles of local strain and intramolecular interactions in WW domain folding.
- To determine the physical quantity evolution tunes for defining beta-sheet protein folds.
Main Methods:
- Utilized calibrated quantum-chemical methods.
- Analyzed two sequentially diverse WW domain examples.
Main Results:
- Internal strain energy is higher in beta-strands and lower in loops; interaction energy shows the opposite trend.
- High strain energy in beta-strands is compensated by greater intramolecular interaction energy.
- Conserved residues in WW domains contribute most to intramolecular interaction energy.
Conclusions:
- Low strain energy in loop 1 correlates with its early formation during folding.
- Intramolecular interaction energy is the key evolutionary driver for beta-sheet protein fold determination.
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