ArticleBiophysical journal2002
Structure modeling of the chemokine receptor CCR5: implications for ligand binding and selectivity.
Article in Biophysical journal, 2002. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
What it found
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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.
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Who cites it
24 citing papers in PubMed, 75 citations in OpenAlex.
- Design and Synthesis of Fluorescence-Labeled TAK779 Analogs as Chemical Probes.Molecules (Basel, Switzerland) · 2025Article
- Targeting CCR5 as a Component of an HIV-1 Therapeutic Strategy.Frontiers in immunology · 2021Review
- "Designer babies?!" A CRISPR-based learning module for undergraduates built around the CCR5 gene.Biochemistry and molecular biology education : a bimonthly publication of the International Union of Biochemistry and Molecular Biology · 2021Article
- Extra-Low-Frequency Pulse Stimulated Conformational Change in Blood-Cell Proteins and Consequent Immune Activity Transformation.IEEE journal of translational engineering in health and medicine · 2020Article
- Chemokine CCR5 and cocaine interactions in the brain: Cocaine enhances mesolimbic CCR5 mRNA levels and produces place preference and locomotor activation that are reduced by a CCR5 antagonist.Brain, behavior, and immunity · 2020Article
- Different Patterns of HIV-1 Replication in MACROPHAGES is Led by Co-Receptor Usage.Medicina (Kaunas, Lithuania) · 2019Article
- The CCR5-antagonist Maraviroc reverses HIV-1 latency in vitro alone or in combination with the PKC-agonist Bryostatin-1.Scientific reports · 2017Article
- Adaptive Gene Loss? Tracing Back the Pseudogenization of the Rabbit CCL8 Chemokine.Journal of molecular evolution · 2016Article
- Maraviroc: a review of its use in HIV infection and beyond.Drug design, development and therapy · 2015Review
- Impact of chemokines CCR5∆32, CXCL12G801A, and CXCR2C1208T on bladder cancer susceptibility in north Indian population.Tumour biology : the journal of the International Society for Oncodevelopmental Biology and Medicine · 2014Article
- Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study.PloS one · 2012Article
- ss-TEA: Entropy based identification of receptor specific ligand binding residues from a multiple sequence alignment of class A GPCRs.BMC bioinformatics · 2011Article
- Article
- In silico studies on DARC.Infectious disorders drug targets · 2009Review
- Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models.Journal of chemical information and modeling · 2009Article
- Estimation of 2Nes from temporal allele frequency data.Genetics · 2008Article
- Two amino acid substitutions within the first external loop of CCR5 induce human immunodeficiency virus-blocking antibodies in mice and chickens.Journal of virology · 2008Article
- Structural descriptors of gp120 V3 loop for the prediction of HIV-1 coreceptor usage.PLoS computational biology · 2007Article
- CCR5 interactions with the variable 3 loop of gp120.Journal of molecular modeling · 2007Article
- Analysis of binding sites for the new small-molecule CCR5 antagonist TAK-220 on human CCR5.Antimicrobial agents and chemotherapy · 2005Article
Corrections and comments
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Authors and funding
1 author at 1 institution in 1 country.
Funding
Abstract
The G-protein coupled receptor CCR5 is the main co-receptor for macrophage-tropic HIV-1 strains. I have built a structural model of the chemokine receptor CCR5 and used it to explain the binding and selectivity of the antagonist TAK779. Models of the extracellular (EC) domains of CCR5 have been constructed and used to rationalize current biological data on the binding of HIV-1 and chemokines. Residues spanning the transmembrane region of CCR5 have been modeled after rhodopsin, and their functional significance examined using the evolutionary trace method. The receptor cavity shares six residues with CC-chemokine receptors CCR1 through CCR4, while seven residues are unique to CCR5. The contribution of these residues to ligand binding and selectivity is tested by molecular docking simulations of TAK779 to CCR1, CCR2, and CCR5. TAK779 binds to CCR5 in the cavity formed by helices 1, 2, 3, and 7 with additional interactions with helices 5 and 6. TAK779 did not dock to either CCR1 or CCR2. The results are consistent with current site-directed mutagenesis data and with the observed selectivity of TAK779 for CCR5 over CCR1 and CCR2. The specific residues responsible for the observed selectivity are identified. The four EC regions of CCR5 have been modeled using constrained simulated annealing simulations. Applied dihedral angle constraints are representative of the secondary structure propensities of these regions. Tertiary interactions, in the form of distance constraints, are generated from available epitope mapping data. Analysis of the 250 simulated structures provides new insights to the design of experiments aimed at determining residue-residue contacts across the EC domains and for mapping CC-chemokines on the surface of the EC domains.
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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.