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[NMR paper] NMR study of the structure and dynamics of the BRCT domain from the kinetochore protein KKT4
Mar 09, 2024 - 12:05 AM - by nmrlearner
nmrlearner's Avatar NMR study of the structure and dynamics of the BRCT domain from the kinetochore protein KKT4

KKT4 is a multi-domain kinetochore protein specific to kinetoplastids, such as Trypanosoma brucei. It lacks significant sequence similarity to known kinetochore proteins in other eukaryotes. Our recent X-ray structure of the C-terminal region of KKT4 shows that it has a tandem BRCT (BRCA1 C Terminus) domain fold with a sulfate ion bound in a typical binding site for a phosphorylated serine or threonine. Here we present the ¹H, ^(13)C and ^(15)N resonance assignments for the BRCT domain of KKT4...

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0 Replies | 244 Views
Atomic resolution conformational dynamics of intrinsically disordered proteins from NMR spin relaxation - ScienceDirect.com
Mar 07, 2024 - 10:30 PM - by nmrlearner
nmrlearner's Avatar Atomic resolution conformational dynamics of intrinsically disordered proteins from NMR spin relaxation - ScienceDirect.com

Atomic resolution conformational dynamics of intrinsically disordered proteins from NMR spin relaxation ScienceDirect.com Read here
0 Replies | 89 Views
Protein–ice interaction of an antifreeze protein observed with solid-state NMR | Proceedings of the National Academy ... - pnas.org
Mar 06, 2024 - 5:10 PM - by nmrlearner
nmrlearner's Avatar Protein–ice interaction of an antifreeze protein observed with solid-state NMR | Proceedings of the National Academy ... - pnas.org

Protein–ice interaction of an antifreeze protein observed with solid-state NMR | Proceedings of the National Academy ... pnas.org Read here
0 Replies | 92 Views
[NMR paper] Optimization of reverse NOE pumping experiments in the analysis of complex systems with densely crowded NMR spectra
Mar 06, 2024 - 5:10 PM - by nmrlearner
nmrlearner's Avatar Optimization of reverse NOE pumping experiments in the analysis of complex systems with densely crowded NMR spectra

We present an optimization of Reverse NOE-pumping (RNP) in order to observe the ¹H signals of ligands bound to proteins. Although various ligand-based NMR screening methods have been proposed, the most frequently used method has been Saturation-Transfer Difference (STD), owing to the relatively easy setup of experiments. Yet the critical point of STD is the selective irradiation of protein without irradiating ligand, and thus the STD technique is unable to observe ¹H ligand signals, which...

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0 Replies | 252 Views
[NMR paper] In-cell NMR suggests that DNA i-motif levels are strongly depleted in living human cells
Mar 06, 2024 - 5:10 PM - by nmrlearner
nmrlearner's Avatar In-cell NMR suggests that DNA i-motif levels are strongly depleted in living human cells

I-Motifs (iM) are non-canonical DNA structures potentially forming in the accessible, single-stranded, cytosine-rich genomic regions with regulatory roles. Chromatin, protein interactions, and intracellular properties seem to govern iM formation at sites with i-motif formation propensity (iMFPS) in human cells, yet their specific contributions remain unclear. Using in-cell NMR with oligonucleotide iMFPS models, we monitor iM-associated structural equilibria in asynchronous and cell...

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0 Replies | 54 Views
[NMR paper] Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates
Mar 06, 2024 - 5:09 AM - by nmrlearner
nmrlearner's Avatar Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates

Simultaneous prediction of the molecular response properties, such as polarizability and the NMR shielding constant, at a low computational cost is an unresolved issue. We propose to combine a linear-scaling generalized energy-based fragmentation (GEBF) method and deep learning (DL) with both molecular and atomic information-theoretic approach (ITA) quantities as effective descriptors. In GEBF, the total molecular polarizability can be assembled as a linear combination of the corresponding...

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