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Article

Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif

Solid State and Structural Chemistry Unit, Indian Institute of Science Bangalore, Bengaluru 560012, Karnataka, India
Academic Editor: Ricardo L. Mancera
Molecules 2021, 26(6), 1533; https://doi.org/10.3390/molecules26061533
Received: 22 January 2021 / Revised: 1 March 2021 / Accepted: 2 March 2021 / Published: 11 March 2021
(This article belongs to the Special Issue Women in Physical Chemistry)
Noncovalent interactions play a pivotal role in regulating protein conformation, stability and dynamics. Among the quantum mechanical (QM) overlap-based noncovalent interactions, nπ* is the best understood with studies ranging from small molecules to β-turns of model proteins such as GB1. However, these investigations do not explore the interplay between multiple overlap interactions in contributing to local structure and stability. In this work, we identify and characterize all noncovalent overlap interactions in the β-turn, an important secondary structural element that facilitates the folding of a polypeptide chain. Invoking a QM framework of natural bond orbitals, we demonstrate the role of several additional interactions such as nσ* and ππ* that are energetically comparable to or larger than nπ*. We find that these interactions are sensitive to changes in the side chain of the residues in the β-turn of GB1, suggesting that the nπ* may not be the only component in dictating β-turn conformation and stability. Furthermore, a database search of nσ* and ππ* in the PDB reveals that they are prevalent in most proteins and have significant interaction energies (∼1 kcal/mol). This indicates that all overlap interactions must be taken into account to obtain a comprehensive picture of their contributions to protein structure and energetics. Lastly, based on the extent of QM overlaps and interaction energies, we propose geometric criteria using which these additional interactions can be efficiently tracked in broad database searches. View Full-Text
Keywords: beta-turns; noncovalent interactions; n-pi*; protein secondary structure; protein conformation; protein stability; NBO deletion analysis; bioinformatics beta-turns; noncovalent interactions; n-pi*; protein secondary structure; protein conformation; protein stability; NBO deletion analysis; bioinformatics
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MDPI and ACS Style

Nagesh, J. Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif. Molecules 2021, 26, 1533. https://doi.org/10.3390/molecules26061533

AMA Style

Nagesh J. Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif. Molecules. 2021; 26(6):1533. https://doi.org/10.3390/molecules26061533

Chicago/Turabian Style

Nagesh, Jayashree. 2021. "Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif" Molecules 26, no. 6: 1533. https://doi.org/10.3390/molecules26061533

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