Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches [PDF]
Molecules, 2022 Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the health of millions of people globally and has affected almost every sphere of life.
Syed Badshah +2 more
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Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR [PDF]
Nature CommunicationsAllosteric drugs offer a new avenue for modern drug design. However, the identification of cryptic allosteric sites presents a formidable challenge. Following the allostery nature of residue-driven conformation transition, we propose a state-of-the-art ...
Xin Chen +8 more
doaj +2 more sources
Molecular Modeling of Allosteric Site of Isoform-Specific Inhibition of the Peroxisome Proliferator-Activated Receptor PPARγ [PDF]
Biomolecules, 2022 The peroxisome proliferator-activated receptor gamma (PPARγ) is a nuclear receptor and controls a number of gene expressions. The ligand binding domain (LBD) of PPARγ is large and involves two binding sites: orthosteric and allosteric binding sites ...
Suliman Almahmoud, Haizhen A. Zhong
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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
doaj +2 more sources
A programmable lipid-triggered allosteric site modulates LC3 LIR receptor binding activity [PDF]
Nature CommunicationsMembrane recruitment is a fundamental regulator of protein function. However, the allosteric mechanisms by which lipid binding controls protein activity remain poorly understood.
Deepanshi Gahlot +12 more
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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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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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Coevolution-based prediction of key allosteric residues for protein function regulation
eLife, 2023 Allostery is fundamental to many biological processes. Due to the distant regulation nature, how allosteric mutations, modifications, and effector binding impact protein function is difficult to forecast.
Juan Xie +4 more
doaj +1 more source
Autopromotion of K-Ras4B Feedback Activation Through an SOS-Mediated Long-Range Allosteric Effect
Frontiers in Molecular Biosciences, 2022 The Ras-specific guanine nucleotide exchange factors Son of Sevenless (SOS) regulates Ras activation by converting inactive GDP-bound to active GTP-bound states.
Xuan He +9 more
doaj +1 more source
Glycine Transporter 2: Mechanism and Allosteric Modulation
Frontiers in Molecular Biosciences, 2021 Neurotransmitter sodium symporters (NSS) are a subfamily of SLC6 transporters responsible for regulating neurotransmitter signalling. They are a major target for psychoactive substances including antidepressants and drugs of abuse, prompting substantial ...
Zachary J. Frangos +2 more
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