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
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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 +4 more sources
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.
Shah Faisal +6 more
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Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition [PDF]
Molecules, 2021 The COVID-19 pandemic has caused millions of fatalities since 2019. Despite the availability of vaccines for this disease, new strains are causing rapid ailment and are a continuous threat to vaccine efficacy.
Shah Faisal +6 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
doaj +2 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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Cryo-EM reveals an extrahelical allosteric binding site at the M5 mAChR [PDF]
Nature CommunicationsThe M5 muscarinic acetylcholine receptor (M5 mAChR) represents a promising therapeutic target for neurological disorders. However, the high conservation of its orthosteric binding site poses significant challenges for drug development.
Wessel A. C. Burger +13 more
doaj +2 more sources
A single allosteric site merges activation, modulation and inhibition in TRPM5. [PDF]
Nat Chem BiolRuan Z +5 more
europepmc +2 more sources
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
doaj +1 more source
Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction. [PDF]
ACS Cent Sci, 2021 Ciancetta A +6 more
europepmc +2 more sources