ArticleJournal of molecular modeling2014
C-H…pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Steric Hindrance and Secondary Interactions Govern Reconfiguration Between Two Complex CuAngewandte Chemie (International ed. in English) · 2026Article
- Structural and Positional Effects of Peptoid Residues on Triple Helix Stability.Biomacromolecules · 2026Article
- Computational Investigation of the Potential Antileishmanial Mechanism of the Nitroindazole Derivative VATR131.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C(spAngewandte Chemie (International ed. in English) · 2025Article
- Article
- UCBShift 2.0: Bridging the Gap from Backbone to Side Chain Protein Chemical Shift Prediction for Protein Structures.Journal of the American Chemical Society · 2024Article
- Aromatic Residues in Proteins: Re-Evaluating the Geometry and Energetics of π-π, Cation-π, and CH-π Interactions.The journal of physical chemistry. B · 2024Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- Protein-Ligand CH-π Interactions: Structural Informatics, Energy Function Development, and Docking Implementation.Journal of chemical theory and computation · 2023Article
- The Realm of Unconventional Noncovalent Interactions in Proteins: Their Significance in Structure and Function.ACS omega · 2023Review
- Molecular Dynamics Simulations of Matrix Metalloproteinase 13 and the Analysis of the Specificity Loop and the S1'-Site.International journal of molecular sciences · 2023Article
- Noncovalent Stabilization of Radical Intermediates in the Enantioselective Hydroamination of Alkenes with Sulfonamides.Journal of the American Chemical Society · 2022Article
- Stereo electronic principles for selecting fully-protective, chemically-synthesised malaria vaccines.Frontiers in immunology · 2022Review
- PEGylation Increases the Strength of a Nearby NH-π Hydrogen Bond in the WW Domain.Biochemistry · 2021Article
- Stabilization of Near Identical Hydrogen Bonded Octameric Water Clusters in Crystal Structures of Three Distinct Non-Charged Polyamide Macrocyclic Host Molecules.Molecules (Basel, Switzerland) · 2021Article
- Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study.ACS omega · 2021Article
- Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry.Journal of the American Chemical Society · 2020Article
- Dissecting C-H∙∙∙π and N-H∙∙∙π Interactions in Two Proteins Using a Combined Experimental and Computational Approach.Scientific reports · 2019Article
- Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations.Journal of molecular modeling · 2019Article
- Conserved Binding Regions Provide the Clue for Peptide-Based Vaccine Development: A Chemical Perspective.Molecules (Basel, Switzerland) · 2017Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
C-H…pi interactions are a class of non-covalent interactions found in different molecular systems including organic crystals, proteins and nucleic acids. High-resolution protein structures have been analyzed in the present study to delineate various aspects of C-H…pi interactions. Additionally, to determine the extent to which redundancy of a database biases the outcome, two datasets differing from each other in the level of redundancy have been analyzed. On average, only one out of six {with C-H(Aro) group} or eight {with C-H(Ali) group} residues in a protein participate as C-H group donors. Neither the frequency of occurrence in proteins nor the number of C-H groups present in it is correlated to the propensity of an amino acid to participate in C-H…pi interactions. Most of the residues that participate in C-H…pi interactions are solvent-shielded. Solvent shielded nature of most of the C-H…pi interactions and prevalence of intra- as well as inter-secondary structural element C-H…pi interactions suggest that the contribution of these interactions to the enthalpy of folded form will be significant. The separation in the primary structure between donor and acceptor residues is found to be correlated to secondary structure type. Other insights obtained from this study include the presence of networks of C-H…pi interactions spanning multiple secondary structural elements. To our knowledge this has not been reported so far. A substantial number of residues involved in C-H…pi interactions are found in catalytic and ligand binding sites suggesting their possible role in maintaining active site geometry. No significant differences of C-H…pi interactions in the two datasets are found for any of the parameters/features analyzed.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.