Results 141 to 150 of about 4,452,404 (339)
Machine learning approaches in predicting allosteric sites
Current Opinion in Structural BiologyAllosteric regulation is a fundamental biological mechanism that can control critical cellular processes via allosteric modulator binding to protein distal functional sites. The advantages of allosteric modulators over orthosteric ones have sparked the development of numerous computational approaches, such as the identification of allosteric binding ...
Nerín-Fonz, Francho, Cournia, Zoe
openaire +2 more sources
CD147/Basigin: From Integrative Molecular Hub to Translational Therapeutic Target
Advanced Science, EarlyView.This review conceptualizes CD147 as a fundamental “Energy‐Structure Coupler,” physically bridging metabolic flux (via MCTs) with morphogenetic plasticity (via integrins/MMPs) to drive cancer, infection, and autoimmunity. Addressing the “specificity paradox” that limits current translation, the authors chart a strategic roadmap—spanning logic‐gated ...
Xiang‐Min Yang +2 more
wiley +1 more source
Unnatural Amino Acid and Emerging Chemistry Approaches to Map RNA–Protein Interactions
Angewandte Chemie, EarlyView.This review highlights emerging chemistries for mapping RNA–protein interactions, including genetically encoded unnatural amino acids, novel photocrosslinkers, and non‐photoactivatable crosslinking systems. We compare their mechanisms, reactivity and applications, outlining how these next‐generation tools enable higher‐resolution, site‐specific ...
Eryn Lundrigan +3 more
wiley +2 more sources
Ligand‐Induced Electronic Response Enables Predictive QM/MM Simulations
Advanced Science, EarlyView.Quantum mechanics/molecular mechanics (QM/MM) simulations are powerful tools for modeling complex molecular systems; however, their predictability has been constrained by the ambiguous definition of the QM region. An electronically informed protocol is introduced that defines QM regions by quantifying guest‐induced orbital shifts and charge ...
Nichika Ozawa +2 more
wiley +1 more source
Discovery of a First‐in‐Class Covalent Allosteric SHP1 Inhibitor with Immunotherapeutic Activity
Angewandte Chemie, EarlyView.A covalent allosteric inhibitor M029 was discovered for SHP1, a novel target for immunotherapy. M029 binds to a cryptic Cys remote from the active site, exhibits robust target engagement, and blocks tumor progression by stimulating antitumor immune response.
Zihan Qu +16 more
wiley +2 more sources
Advanced Science, EarlyView.Glutathione (GSH) defines oxidative balance, but can it directly tune central metabolism? The research reveals that GSH binds and potently activates pyruvate kniase M2 (PKM2), rewiring glycolysis and dictating ferroptosis sensitivity. Combining GSH depletion with PKM2 activation triggers mitochondrial damage and lipid peroxidation, profoundly ...
Tsan‐Jan Chen +17 more
wiley +1 more source
Allosteric site variants affect GTP hydrolysis on Ras. [PDF]
Protein Sci, 2023 Johnson CW +4 more
europepmc +1 more source
Intracellular Binding Site for a Positive Allosteric Modulator of the Dopamine D1 Receptor [PDF]
, 2018 Xushan Wang +12 more
openalex +1 more source
Advanced Science, EarlyView.This review introduces the development and classification of all‐nanozyme cascade reaction systems, highlighting mechanistic insights and research methods for understanding catalytic features and design principles. It provides detailed classifications, surveys recent applications in biosensing and therapy, and discusses the challenges that all‐nanozyme
Caixia Zhu +4 more
wiley +1 more source
Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking [PDF]
, 2020 Jurica Novak +5 more
openalex +1 more source