ArticleProceedings of the National Academy of Sciences of the United States of America2011
Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
- L-Histidine Improves Boar Sperm Quality by Alleviating Oxidative Stress During Preservation at 17 °C.Antioxidants (Basel, Switzerland) · 2026Article
- AdiY acts as a cytoplasmic pH sensor via histidine protonation to regulate acid stress adaptation inJournal of bacteriology · 2026Article
- Proton Transfer Kinetics in Histidine Side Chains Determined by pH-Dependent Multi-Nuclear NMR Relaxation.Journal of the American Chemical Society · 2024Article
- Histidine in Proteins: pH-Dependent Interplay between π-π, Cation-π, and CH-π Interactions.Journal of chemical theory and computation · 2024Article
- Preparation of Tautomer-Pure Molecular Beams by Electrostatic Deflection.The journal of physical chemistry letters · 2024Article
- Structural Heterogeneity in a Phototransformable Fluorescent Protein Impacts its Photochemical Properties.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- First-principles density functional theoretical study on the structures, reactivity and spectroscopic properties of (NH) and (OH) Tautomer's of 4-(methylsulfanyl)-3[(1Z)-1-(2-phenylhydrazinylidene) ethyl] quinoline-2(1H)-one.Scientific reports · 2023Article
- Article
- Mechanistic Insights into the Polymorphic Associations and Cross-Seeding of Aβ and hIAPP in the Presence of Histidine Tautomerism: An All-Atom Molecular Dynamic Study.International journal of molecular sciences · 2022Article
- Distinguishing Histidine Tautomers in Proteins Using Covalent Labeling-Mass Spectrometry.Analytical chemistry · 2022Article
- Tautomeric Effect of Histidine on β-Sheet Formation of Amyloid Beta 1-40: 2D-IR Simulations.Biophysical journal · 2020Article
- Outline of an experimental design aimed to detect a protein A mirror image in solution.PeerJ physical chemistry · 2019Article
- Experimental pKChembiochem : a European journal of chemical biology · 2019Article
- The effect of solution environment and the electrostatic factor on the crystallisation of desmotropes of irbesartan.RSC advances · 2019Article
- A comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris.Journal of biomolecular structure & dynamics · 2018Article
- Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa's of proteins as a function of pH. Test on a large set of proteins.Journal of biomolecular structure & dynamics · 2018Article
- Evaluating electronic structure methods for accurate calculation ofJournal of computational chemistry · 2017Article
- Mechanistic insights into thrombin's switch between "slow" and "fast" forms.Physical chemistry chemical physics : PCCP · 2017Article
- Site-selectiveJournal of biomolecular NMR · 2017Article
- Limiting Values of the one-bond C-H Spin-Spin Coupling Constants of the Imidazole Ring of Histidine at High-pH.Journal of molecular structure · 2017Article
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Abstract
A method is proposed to determine the fraction of the tautomeric forms of the imidazole ring of histidine in proteins as a function of pH, provided that the observed and chemical shifts and the protein structure, or the fraction of H(+) form, are known. This method is based on the use of quantum chemical methods to compute the (13)C NMR shieldings of all the imidazole ring carbons ((13)C(γ), , and ) for each of the two tautomers, N(δ1)-H and N(ε2)-H, and the protonated form, H(+), of histidine. This methodology enabled us (i) to determine the fraction of all the tautomeric forms of histidine for eight proteins for which the and chemical shifts had been determined in solution in the pH range of 3.2 to 7.5 and (ii) to estimate the fraction of tautomeric forms of eight histidine-containing dipeptide crystals for which the chemical shifts had been determined by solid-state (13)C NMR. Our results for proteins indicate that the protonated form is the most populated one, whereas the distribution of the tautomeric forms for the imidazole ring varies significantly among different histidines in the same protein, reflecting the importance of the environment of the histidines in determining the tautomeric forms. In addition, for ∼70% of the neutral histidine-containing dipeptides, the method leads to fairly good agreement between the calculated and the experimental tautomeric form. Coexistence of different tautomeric forms in the same crystal structure may explain the remaining 30% of disagreement.
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