ArticlePloS one2013
Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding.
Article in PloS one, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
29 citing papers in PubMed, 76 citations in OpenAlex.
- Identification of hTAS2R38 bitter taste receptor antagonists via homology modeling and molecular docking.Current research in food science · 2026Article
- Exploring TAS2R46 biomechanics through molecular dynamics and network analysis.Frontiers in molecular biosciences · 2024Article
- Functional molecular switches of mammalian G protein-coupled bitter-taste receptors.Cellular and molecular life sciences : CMLS · 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
- Evolution of the bitter taste receptor TAS2R38 in colobines.Primates; journal of primatology · 2020Article
- 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
- Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins.The Journal of membrane biology · 2019Review
- A natural point mutation in the bitter taste receptor TAS2R16 causes inverse agonism of arbutin in lemur gustation.Proceedings. Biological sciences · 2019Article
- Dual binding mode of "bitter sugars" to their human bitter taste receptor target.Scientific reports · 2019Article
- Beyond the Flavour: The Potential Druggability of Chemosensory G Protein-Coupled Receptors.International journal of molecular sciences · 2019Review
- Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand Complexes.Journal of chemical theory and computation · 2019Article
- Toward the Identification of Extra-Oral TAS2R Agonists as Drug Agents for Muscle Relaxation Therapies via Bioinformatics-Aided Screening of Bitter Compounds in Traditional Chinese Medicine.Frontiers in physiology · 2019Article
- Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations.Frontiers in molecular biosciences · 2019Review
- Taste Perception of Antidesma bunius Fruit and Its Relationships to Bitter Taste Receptor Gene Haplotypes.Chemical senses · 2018Article
- Allosteric sodium binding cavity in GPR3: a novel player in modulation of Aβ production.Scientific reports · 2018Article
- Structure-Function Relationships of Olfactory and Taste Receptors.Chemical senses · 2018Review
- e-Bitter: Bitterant Prediction by the Consensus Voting From the Machine-Learning Methods.Frontiers in chemistry · 2018Article
- Ligand binding modes from low resolution GPCR models and mutagenesis: chicken bitter taste receptor as a test-case.Scientific reports · 2017Article
- Probing the Evolutionary History of Human Bitter Taste Receptor Pseudogenes by Restoring Their Function.Molecular biology and evolution · 2017Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Bitter molecules in humans are detected by ∼25 G protein-coupled receptors (GPCRs). The lack of atomic resolution structure for any of them is complicating an in depth understanding of the molecular mechanisms underlying bitter taste perception. Here, we investigate the molecular determinants of the interaction of the TAS2R38 bitter taste receptor with its agonists phenylthiocarbamide (PTC) and propylthiouracil (PROP). We use the recently developed hybrid Molecular Mechanics/Coarse Grained (MM/CG) method tailored specifically for GPCRs. The method, through an extensive exploration of the conformational space in the binding pocket, allows the identification of several residues important for agonist binding that would have been very difficult to capture from the standard bioinformatics/docking approach. Our calculations suggest that both agonists bind to Asn103, Phe197, Phe264 and Trp201, whilst they do not interact with the so-called extra cellular loop 2, involved in cis-retinal binding in the GPCR rhodopsin. These predictions are consistent with data sets based on more than 20 site-directed mutagenesis and functional calcium imaging experiments of TAS2R38. The method could be readily used for other GPCRs for which experimental information is currently lacking.
Indexed as
Identifiers
What OpenQuestion holds
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.