PASSer2.0: Accurate Prediction of Protein Allosteric Sites Through Automated Machine Learning
Frontiers in Molecular Biosciences, 2022 Allostery is a fundamental process in regulating protein activities. The discovery, design, and development of allosteric drugs demand better identification of allosteric sites.
Sian Xiao, Hao Tian, Peng Tao
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Identification of a Novel Allosteric Site at the M<sub>5</sub> Muscarinic Acetylcholine Receptor. [PDF]
ACS Chem Neurosci, 2021 The M5 muscarinic acetylcholine receptor (mAChR) has emerged as an exciting therapeutic target for the treatment of addiction and behavioral disorders.
Burger WAC +13 more
europepmc +2 more sources
An allosteric site on MKP5 reveals a strategy for small-molecule inhibition. [PDF]
Sci Signal, 2020 A small-molecule inhibitor of the phosphatase MKP5 identifies an allosteric site that enables specific targeting. Drugging an “undruggable” phosphatase The MAPK family of kinases regulates diverse physiological and pathophysiological processes and is ...
Gannam ZTK +16 more
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Allosteric modulation of dextromethorphan binding sites
Neuropharmacology, 1987 The nonopioid antitussives dextromethorphan (DM), carbetapentane and caramiphen are efficacious anticonvulsant agents in the rat MES test. The findings presented strongly suggest the existence of a novel allosteric mechanism by which drugs acting at two different but interacting sites, exert their effects.
J M Musacchio +2 more
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Druggable negative allosteric site of P2X3 receptors [PDF]
Proceedings of the National Academy of Sciences, 2018 SignificanceAllosteric regulation, produced by the binding of a ligand at an allosteric site topographically distinct from the orthosteric site, represents a direct and efficient means for modulation of biological macromolecule function. Because allosteric modulators have advantages over classic orthosteric ligands as therapeutic agents, understanding ...
Jin Wang +13 more
semanticscholar +3 more sources
MEF-AlloSite: an accurate and robust Multimodel Ensemble Feature selection for the Allosteric Site identification model [PDF]
Journal of CheminformaticsA crucial mechanism for controlling the actions of proteins is allostery. Allosteric modulators have the potential to provide many benefits compared to orthosteric ligands, such as increased selectivity and saturability of their effect.
Sadettin Y. Ugurlu +2 more
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The NSAID allosteric site of human cytosolic sulfotransferases [PDF]
Journal of Biological Chemistry, 2017 Non-steroidal anti-inflammatory drugs (NSAIDs) are among the most commonly prescribed drugs worldwide—more than 111 million prescriptions were written in the United States in 2014.
Ting Wang, I. Cook, T. Leyh
semanticscholar +3 more sources
Targeting EGFR allosteric site with marine-natural products of Clathria Sp.: A computational approach [PDF]
Current Research in Structural BiologyThe EGFR-C797S resistance mutation to third-generation drugs has been overcome by fourth-generation inhibitors, allosteric inhibitors, namely EAI045 and has reached phase 3 clinical trials, so the Allosteric Site is currently an attractive target for ...
Nurisyah +10 more
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Dynamics and Location of the Allosteric Midazolam Site in Cytochrome P4503A4 in Lipid Nanodiscs
Biochemistry, 2020 Promiscuous and allosteric drug interactions with cytochrome P450 3A4 (CYP3A4) are ubiquitous but incompletely understood at the molecular level. A classic allosteric CYP3A4 drug interaction includes the benzodiazepine midazolam (MDZ).
Michelle Redhair +3 more
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Imatinib disassembles the regulatory core of Abelson kinase by binding to its ATP site and not by binding to its myristoyl pocket [PDF]
Magnetic Resonance, 2022 It was recently reported (Xie et al., 2022) that the Abelson tyrosine kinase (Abl) ATP-site inhibitor imatinib also binds to Abl's myristoyl binding pocket, which is the target of allosteric Abl inhibitors.
S. Grzesiek +3 more
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