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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Optimization of novel reversible Bruton’s tyrosine kinase inhibitors identified using Tethering-fragment-based screens
Abstract not provided
A facile approach for incorporating tyrosine esters to probe ion-binding sites and backbone hydrogen bonds
Not Available
Structures of human protein tyrosine phosphatase variants reveal targetable allosteric sites
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Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases
Abstract not provided
Paladin, a tyrosine phosphatase-like protein, is required for XA21-mediated immunity in rice
Not Available
Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models
Understanding protein conformational variability remains a challenge in drug discovery. The issue arises in protein kinases, whose multiple conformational states can affect the binding of small-molecule inhibitors. To overcome this challenge, we propose a comprehensive computational framework based on Markov state models (MSMs). Our framework integrates the information from explicit-solvent molecular dynamics simulations to accurately rank-order the accessible conformational variants of a target protein. We tested the methodology using Abl kinase with a reference and blind-test set. Only half of the Abl conformational variants discovered by our approach are present in the disclosed X-ray structures. We report the approach successfully identified a protein conformational state not previously observed in public structures but evident in a retrospective analysis of Lilly in-house structures: the X-ray structure of Abl with WHI-P154. Using a MSM-derived model, the free energy landscape and kinetic profile of Abl was analyzed in detail highlighting opportunities for targeting the unique metastable states.
Discovery of BIIB068: A Selective, Potent, Reversible Bruton?s Tyrosine Kinase Inhibitor as an Orall
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Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseas
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Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton?s Tyrosine Kinase
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Discovery of A-910, a Highly Potent and Orally Bioavailable Dual MerTK/Axl-Selective Tyrosine Kinase Inhibitor
Not provided.
Identification of N -Methyl Nicotinamide and N -Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2)
Abstract not provided
Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165
Abstract not provided
Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human β-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor
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How ATP-Competitive Inhibitors Allosterically Modulate Tyrosine Kinases That Contain a Src-like Regulatory Architecture
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