ArticleScientific reports2019
Dual binding mode of "bitter sugars" to their human bitter taste receptor target.
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 18 papers.
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Who cites it
18 citing papers in PubMed, 43 citations in OpenAlex.
- Artificial intelligence in drug discovery - what it is, where we stand and the path forward.Nature reviews. Drug discovery · 2026Review
- Molecular and Computational Basis of Taste Perception: A Review toward the "Digital Language of Taste".ACS omega · 2026Review
- VirtuousPocketome: a computational tool for screening protein-ligand complexes to identify similar binding sites.Scientific reports · 2024Article
- pyGOMoDo: GPCRs modeling and docking with python.Bioinformatics (Oxford, England) · 2023Article
- Fast, Accurate, and System-Specific Variable-Resolution Modeling of Proteins.Journal of chemical information and modeling · 2023Article
- BitterMatch: recommendation systems for matching molecules with bitter taste receptors.Journal of cheminformatics · 2022Article
- Functional Diversity and Evolution of Bitter Taste Receptors in Egg-Laying Mammals.Molecular biology and evolution · 2022Article
- New strategies for identifying and masking the bitter taste in traditional herbal medicines: The example of Huanglian Jiedu Decoction.Frontiers in pharmacology · 2022Article
- Chemoinformatics View on Bitter Taste Receptor Agonists in Food.Journal of agricultural and food chemistry · 2021Article
- Bitter Taste and Olfactory Receptors: Beyond Chemical Sensing in the Tongue and the Nose.The Journal of membrane biology · 2021Article
- LC-ESI/LTQ-Orbitrap-MS Based Metabolomics in Evaluation of Bitter Taste ofMolecules (Basel, Switzerland) · 2021Article
- Lowered sensitivity of bitter taste receptors to β-glucosides in bamboo lemurs: an instance of parallel and adaptive functional decline in TAS2R16?Proceedings. Biological sciences · 2021Article
- From System Modeling to System Analysis: The Impact of Resolution Level and Resolution Distribution in the Computer-Aided Investigation of Biomolecules.Frontiers in molecular biosciences · 2021Review
- Intense bitterness of molecules: Machine learning for expediting drug discovery.Computational and structural biotechnology journal · 2021Article
- In Silico Molecular Study of Tryptophan Bitterness.Molecules (Basel, Switzerland) · 2020Article
- Structure-Function Analyses of Human Bitter Taste Receptors-Where Do We Stand?Molecules (Basel, Switzerland) · 2020Review
- Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes.Frontiers in molecular biosciences · 2020Article
- The future of bronchodilation: looking for new classes of bronchodilators.European respiratory review : an official journal of the European Respiratory Society · 2019Review
Corrections and comments
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Authors and funding
5 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The 25 human bitter taste receptors (hTAS2Rs) are responsible for detecting bitter molecules present in food, and they also play several physiological and pathological roles in extraoral compartments. Therefore, understanding their ligand specificity is important both for food research and for pharmacological applications. Here we provide a molecular insight into the exquisite molecular recognition of bitter β-glycopyranosides by one of the members of this receptor subclass, hTAS2R16. Most of its agonists have in common the presence of a β-glycopyranose unit along with an extremely structurally diverse aglycon moiety. This poses the question of how hTAS2R16 can recognize such a large number of "bitter sugars". By means of hybrid molecular mechanics/coarse grained molecular dynamics simulations, here we show that the three hTAS2R16 agonists salicin, arbutin and phenyl-β-D-glucopyranoside interact with the receptor through a previously unrecognized dual binding mode. Such mechanism may offer a seamless way to fit different aglycons inside the binding cavity, while maintaining the sugar bound, similar to the strategy used by several carbohydrate-binding lectins. Our prediction is validated a posteriori by comparison with mutagenesis data and also rationalizes a wealth of structure-activity relationship data. Therefore, our findings not only provide a deeper molecular characterization of the binding determinants for the three ligands studied here, but also give insights applicable to other hTAS2R16 agonists. Together with our results for other hTAS2Rs, this study paves the way to improve our overall understanding of the structural determinants of ligand specificity in bitter taste receptors.
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