ONIOM and FMO-EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25617
Abstract: The crystal structure of metabotropic glutamate receptor 1 (mGluR1) complexed with 4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)thiazol-2-yl)-N-methylbenzamide (FITM, a negative allosteric modulator) and its twelve close structural analogs with a broad spectrum of affinities (2.4 nM 10 000 nM) were investigated… read more here.
Keywords: oniom fmo; fmo eda; metabotropic glutamate; glutamate receptor ... See more keywords
Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase γ Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.1c01819
Abstract: Phosphatidylinositol 5-phosphate 4-kinases (PI5P4Ks) are emerging as attractive therapeutic targets in diseases, such as cancer, immunological disorders, and neurodegeneration, owing to their central role in regulating cell signaling pathways that are either dysfunctional or can… read more here.
Keywords: allosteric binding; phosphatidylinositol phosphate; binding mode;
Fluorescent Ligands Targeting the Intracellular Allosteric Binding Site of the Chemokine Receptor CCR2.
Sign Up to like & getrecommendations! Published in 2022 at "ACS chemical biology"
DOI: 10.1021/acschembio.2c00263
Abstract: Fluorescently labeled ligands are versatile molecular tools to study G protein-coupled receptors (GPCRs) and can be used for a range of different applications, including bioluminescence resonance energy transfer (BRET) assays. Here, we report the structure-based… read more here.
Keywords: fluorescent ligands; ccr2; allosteric binding; targeting intracellular ... See more keywords
Identification of the Allosteric Binding Site for Thiazolopyrimidine on the C-Type Lectin Langerin
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DOI: 10.1021/acschembio.2c00626
Abstract: Langerin is a mammalian C-type lectin expressed on Langerhans cells in the skin. As an innate immune cell receptor, Langerin is involved in coordinating innate and adaptive immune responses against various incoming threats. We have… read more here.
Keywords: binding site; site; type lectin; allosteric binding ... See more keywords
Binding of N-methylscopolamine to the extracellular domain of muscarinic acetylcholine receptors
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DOI: 10.1038/srep40381
Abstract: Interaction of orthosteric ligands with extracellular domain was described at several aminergic G protein-coupled receptors, including muscarinic acetylcholine receptors. The orthosteric antagonists quinuclidinyl benzilate (QNB) and N-methylscopolamine (NMS) bind to the binding pocket of the… read more here.
Keywords: acetylcholine receptors; acetylcholine; allosteric binding; muscarinic acetylcholine ... See more keywords
Deciphering the allosteric binding mechanism of the human tropomyosin receptor kinase A (hTrkA) inhibitors.
Sign Up to like & getrecommendations! Published in 2019 at "ACS Chemical Biology"
DOI: 10.2210/pdb6nss/pdb
Abstract: Access to cryptic binding pockets or allosteric sites on a kinase that present themselves when the enzyme is in a specific conformational state offers a paradigm shift in designing the next generation small molecule kinase… read more here.
Keywords: htrka; kinase; deciphering allosteric; biology ... See more keywords