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

Nagesh, J (2021) Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif. In: Molecules (Basel, Switzerland), 26 (6).

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Official URL: https://doi.org/10.3390/molecules26061533


Noncovalent interactions play a pivotal role in regulating protein conformation, stability and dynamics. Among the quantum mechanical (QM) overlap-based noncovalent interactions, n��* 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 n��* and ���* that are energetically comparable to or larger than n��*. 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 n��* may not be the only component in dictating β-turn conformation and stability. Furthermore, a database search of n��* and ���* 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.

Item Type: Journal Article
Publication: Molecules (Basel, Switzerland)
Publisher: NLM (Medline)
Additional Information: The copyright for this article belongs to MDPI AG
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 13 Jul 2021 10:14
Last Modified: 13 Jul 2021 10:14
URI: http://eprints.iisc.ac.in/id/eprint/68809

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