[ASAP] Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning
Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning
Paula C. Ortet, Samantha N. Muellers, Lauren A. Viarengo-Baker, Kristina Streu, Blair R. Szymczyna, Aaron B. Beeler, Karen N. Allen, and Adrian Whitty
Journal of the American Chemical Society
DOI: 10.1021/jacs.0c09799
http://feeds.feedburner.com/~r/acs/jacsat/~4/ufYT-73DNeA
Source: Journal of the American Chemical Society
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[NMR paper] Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning
Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning
Macrocycles, including macrocyclic peptides, have shown promise for targeting challenging protein-protein interactions (PPIs). One PPI of high interest is between Kelch-like ECH-Associated Protein-1 (KEAP1) and Nuclear Factor (Erythroid-derived 2)-like 2 (Nrf2). Guided by X-ray crystallography, NMR, modeling, and machine learning, we show that the full 20 nM binding affinity of Nrf2 for KEAP1 can be recapitulated in a cyclic 7-mer peptide, c. This...
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[NMR paper] Introducing the CSP Analyzer: A novel Machine Learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening.
Introducing the CSP Analyzer: A novel Machine Learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening.
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Comput Struct Biotechnol J. 2020;18:603-611
Authors: Fino R, Byrne R, Softley CA, Sattler M, Schneider G, Popowicz GM
Abstract
NMR-based screening, especially fragment-based drug discovery is a...
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Modified deep-learning algorithms unveil features of shape-shifting proteins - Phys.org
Modified deep-learning algorithms unveil features of shape-shifting proteins - Phys.org
Modified deep-learning algorithms unveil features of shape-shifting proteins Phys.orgUsing artificial neural networks designed to emulate the inner workings of the human brain, deep-learning algorithms deftly peruse and analyze large quantities ...
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[NMR paper] A Non-Invasive NMR Method Based on Histidine Imidazoles to Analyze the pH-Modulation of Protein-Nucleic Acid Interfaces.
A Non-Invasive NMR Method Based on Histidine Imidazoles to Analyze the pH-Modulation of Protein-Nucleic Acid Interfaces.
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Chemistry. 2015 Apr 1;
Authors: Cruz-Gallardo I, Del Conte R, Velázquez-Campoy A, García-Mauriño SM, Díaz-Moreno I
Abstract
A useful (2) J(N?H) coupling-based NMR spectroscopic approach is proposed to unveil, at the molecular level, the contribution of the imidazole groups of...
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New technique to analyze conformations of complex molecular machines - Phys.Org
http://www.bionmr.com//t2.gstatic.com/images?q=tbn:ANd9GcRo1TkQ4r1fMpUxa3wD5SK2d2V8T_oG2l78aZVQEcL_XDMCV_pyy0Biarzf0xAik6wok_0CyH8
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<img alt="" height="1" width="1" />
New technique to analyze conformations of complex molecular machines
Phys.Org
"Structural techniques like X-ray crystallography and nuclear magnetic resonance have worked quite well to help us understand how smaller proteins function," Onuchic said. X-rays only take snapshots of constantly moving proteins, he said, "but ...
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New technique to analyze conformations of complex molecular machines...
New machine learning method to analyze complex scientific data of proteins - Phys.org
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