ArticleScientific reports2019
Dissecting C-H∙∙∙π and N-H∙∙∙π Interactions in Two Proteins Using a Combined Experimental and Computational Approach.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
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- Measurement of protein non-covalent interactions in buffer and cells.Magnetic resonance letters · 2025Article
- Sulfur-Centered Mechanism in Catalytic Methanolysis of Hydrosilanes Mediated by Air-Stable MoInorganic chemistry · 2025Article
- Epigenetic control of tetrapyrrole biosynthesis by m4C DNA methylation in a cyanobacterium.DNA research : an international journal for rapid publication of reports on genes and genomes · 2024Article
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- Adsorption of Flavonoids in a Transcriptional Regulator TtgR: Relative Binding Free Energies and Intermolecular Interactions.The journal of physical chemistry. B · 2024Article
- Discovery of a New Class of Lipophilic Pyrimidine-Biphenyl Herbicides Using an Integrated Experimental-Computational Approach.Molecules (Basel, Switzerland) · 2024Article
- Rational Design of TDP-43 Derived α-Helical Peptide Inhibitors: AnACS chemical neuroscience · 2024Article
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- Crystal structures of MHC class I complexes reveal the elusive intermediate conformations explored during peptide editing.Nature communications · 2023Article
- Unusual crystal structures of MHC class I complexes reveal the elusive intermediate conformations explored during peptide editing in antigen presentation.Research square · 2023Article
- Molecular duplexes featuring NH···N, CH···O and CH···π interactions in solid-state self-assembly of triazine-based compounds.Royal Society open science · 2022Article
- Miniature β-Hairpin Mimetic by Intramolecular Hydrogen Bond and C-H···π Interactions.ACS omega · 2022Article
- Revisiting the concept of peptide bond planarity in an iron-sulfur protein by neutron structure analysis.Science advances · 2022Article
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2 authors.
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Abstract
C-H∙∙∙π and N-H∙∙∙π interactions can have an important contribution for protein stability. However, direct measurements of these interactions in proteins are rarely reported. In this work, we combined the mutant cycle experiments and molecular dynamics (MD) simulations to characterize C-H∙∙∙π and N-H∙∙∙π interactions and their cooperativity in two model proteins. It is shown that the average C-H∙∙∙π interaction per residue pair is ~ -0.5 kcal/mol while the N-H∙∙∙π interaction is slightly stronger. The triple mutant box measurement indicates that N-H∙∙∙π∙∙∙C-H∙∙∙π and C-H∙∙∙π∙∙∙C-H∙∙∙π can have a positive or negative cooperativity. MD simulations suggest that the cooperativity, depending on the local environment of the interactions, mainly arises from the geometric rearrangement when the nearby interaction is perturbed.
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