ReviewMolecular pharmacology2012
New insights for drug design from the X-ray crystallographic structures of G-protein-coupled receptors.
Review in Molecular pharmacology, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed, 82 citations in OpenAlex.
- Prompt-based multimodal representation learning for drug repurposing.Briefings in bioinformatics · 2025Article
- A Taxicab geometry quantification system to evaluate the performance of in silico methods: a case study on adenosine receptors ligands.Journal of computer-aided molecular design · 2020Article
- Insights into adenosine A2A receptor activation through cooperative modulation of agonist and allosteric lipid interactions.PLoS computational biology · 2020Article
- A Review on Applications of Computational Methods in Drug Screening and Design.Molecules (Basel, Switzerland) · 2020Review
- Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The βJournal of chemical information and modeling · 2019Article
- Gaussian accelerated molecular dynamics for elucidation of drug pathways.Expert opinion on drug discovery · 2018Review
- Apelinergic System Structure and Function.Comprehensive Physiology · 2017Review
- Decoding Corticotropin-Releasing Factor Receptor Type 1 Crystal Structures.Current molecular pharmacology · 2017Article
- Homology modeling of a Class A GPCR in the inactive conformation: A quantitative analysis of the correlation between model/template sequence identity and model accuracy.Journal of molecular graphics & modelling · 2016Article
- New paradigms in GPCR drug discovery.Biochemical pharmacology · 2015Review
- Selective Negative Allosteric Modulation Of Metabotropic Glutamate Receptors – A Structural Perspective of Ligands and Mutants.Scientific reports · 2015Article
- Fulfilling the Promise of "Biased" G Protein-Coupled Receptor Agonism.Molecular pharmacology · 2015Review
- Computational studies to predict or explain G protein coupled receptor polypharmacology.Trends in pharmacological sciences · 2014Article
- The receptor concept in 3D: from hypothesis and metaphor to GPCR-ligand structures.Neurochemical research · 2014Review
- Emerging role for leucine-rich repeat-containing G-protein-coupled receptors LGR5 and LGR4 in cancer stem cells.Cancer management and research · 2014Review
- Crystal structures of the AIn silico pharmacology · 2013Article
- Structure-based ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors.Molecular pharmacology · 2013Article
- Binding mode characterization of 6α- and 6β-N-heterocyclic substituted naltrexamine derivatives via docking in opioid receptor crystal structures and site-directed mutagenesis studies: application of the 'message-address' concept in development of mu opioid receptor selective antagonists.Bioorganic & medicinal chemistry · 2013Article
- A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design.British journal of pharmacology · 2013Article
- The rat adenine receptor: pharmacological characterization and mutagenesis studies to investigate its putative ligand binding site.Purinergic signalling · 2013Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Methodological advances in X-ray crystallography have made possible the recent solution of X-ray structures of pharmaceutically important G protein-coupled receptors (GPCRs), including receptors for biogenic amines, peptides, a nucleoside, and a sphingolipid. These high-resolution structures have greatly increased our understanding of ligand recognition and receptor activation. Conformational changes associated with activation common to several receptors entail outward movements of the intracellular side of transmembrane helix 6 (TM6) and movements of TM5 toward TM6. Movements associated with specific agonists or receptors have also been described [e.g., extracellular loop (EL) 3 in the A(2A) adenosine receptor]. The binding sites of different receptors partly overlap but differ significantly in ligand orientation, depth, and breadth of contact areas in TM regions and the involvement of the ELs. A current challenge is how to use this structural information for the rational design of novel potent and selective ligands. For example, new chemotypes were discovered as antagonists of various GPCRs by subjecting chemical libraries to in silico docking in the X-ray structures. The vast majority of GPCR structures and their ligand complexes are still unsolved, and no structures are known outside of family A GPCRs. Molecular modeling, informed by supporting information from site-directed mutagenesis and structure-activity relationships, has been validated as a useful tool to extend structural insights to related GPCRs and to analyze docking of other ligands in already crystallized GPCRs.
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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.