PLOS Computational Biology, 2018 The omnipresence of allosteric regulation together with the fundamental role of structural dynamics in this phenomenon have initiated a great interest to the detection of regulatory exosites and design of corresponding effectors. However, despite a general consensus on the key role of dynamics most of the earlier efforts on the prediction of allosteric
Wei-Ven Tee +2 more
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Conformational fingerprinting of allosteric modulators in metabotropic glutamate receptor 2
eLife, 2022 Activation of G protein-coupled receptors (GPCRs) is an allosteric process. It involves conformational coupling between the orthosteric ligand binding site and the G protein binding site. Factors that bind at non-cognate ligand binding sites to alter the
Brandon Wey-Hung Liauw +5 more
doaj +1 more source
Mutations in the PKM2 exon-10 region are associated with reduced allostery and increased nuclear translocation. [PDF]
, 2019 PKM2 is a key metabolic enzyme central to glucose metabolism and energy expenditure. Multiple stimuli regulate PKM2's activity through allosteric modulation and post-translational modifications.
Chen, Tsan-Jan +11 more
core +3 more sources
Allosteric modulation by the fatty acid site in the glycosylated SARS-CoV-2 spike
eLifeThe spike protein is essential to the SARS-CoV-2 virus life cycle, facilitating virus entry and mediating viral-host membrane fusion. The spike contains a fatty acid (FA) binding site between every two neighbouring receptor-binding domains.
A Sofia F Oliveira +9 more
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Allosteric regulation of kinase activity in living cells
eLife, 2023 The dysregulation of protein kinases is associated with multiple diseases due to the kinases' involvement in a variety of cell signaling pathways. Manipulating protein kinase function, by controlling the active site, is a promising therapeutic and ...
Shivani Sujay Godbole +1 more
doaj +1 more source
Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach.
PLoS ONE, 2019 Trypanosoma cruzi is the causative agent of Chagas disease, a neglected infection affecting millions of people in tropical regions. There are several chemotherapeutic agents for the treatment of this disease, but most of them are highly toxic and ...
Lilian Hernández Alvarez +3 more
doaj +1 more source
Mechanism of Allosteric Modulation of the Cys-loop Receptors
Pharmaceuticals, 2010 The cys-loop receptor family is a major family of neurotransmitter-operated ion channels. They play important roles in fast synaptic transmission, controlling neuronal excitability, and brain function.
Paul Whiteaker +2 more
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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
doaj +1 more source
Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]
, 2016 This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A +3 more
core +2 more sources
Genetically Encoded Photo-cross-linkers Map the Binding Site of an Allosteric Drug on a G Protein-Coupled Receptor [PDF]
, 2012 G protein-coupled receptors (GPCRs) are dynamic membrane proteins that bind extracellular molecules to transduce signals. Although GPCRs represent the largest class of therapeutic targets, only a small percentage of their ligand-binding sites are ...
Abrol, Ravinder +5 more
core +1 more source