ArticleJournal of chemical theory and computation2024
Histidine in Proteins: pH-Dependent Interplay between π-π, Cation-π, and CH-π Interactions.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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Who cites it
31 citing papers in PubMed.
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- Resonance Raman Spectroscopy and Density Functional Theory Reveal the Hemin Release Mechanism of Fish and Mammalian Hemoglobin.Journal of agricultural and food chemistry · 2026Article
- The Neurexin1β Histidine-Rich Domain Is Involved in Excitatory Presynaptic Organization and Short-Term Plasticity.eNeuro · 2026Article
- Recent advances in bispecific antibody-drug conjugates for breast cancer therapy.Cancer chemotherapy and pharmacology · 2026Review
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- Matrix-dependent bioaccessibility of bioactive amines in Milano dry-fermented sausages after in vitro digestion.Current research in food science · 2026Article
- Antimicrobial Peptides as Novel Ecological Approaches to Caries Prevention.Drug design, development and therapy · 2026Review
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Authors and funding
2 authors.
Funding
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Abstract
Histidine (His) stands out as the most versatile natural amino acid due to its side chain's facile propensity to protonate at physiological pH, leading to a transition from aromatic to cationic characteristics and thereby enabling diverse biomolecular interactions. In this study, our objective was to quantify the energetics and geometries of pairwise interactions involving His at varying pH levels. Through quantum chemical calculations, we discovered that His exhibits robust participation in both π-π and cation-π interactions, underscoring its ability to adopt a π or cationic nature, akin to other common residues. Of particular note, we found that the affinity of protonated His for aromatic residues (via cation-π interactions) is greater than the affinity of neutral His for either cationic residues (also via cation-π interactions) or aromatic residues (via π-π interactions). Furthermore, His frequently engages in CH-π interactions, and notably, depending on its protonation state, we found that some instances of hydrogen bonding by His exhibit greater stability than is typical for interamino acid hydrogen bonds. The strength of the pH-dependent pairwise energies of His with aromatic residues is supported by the abundance of pairwise interactions with His of low and high predicted p
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