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...
[NMR paper] Quantitative analysis of 2D EXSY NMR spectra of strongly coupled spin systems in transmembrane exchange
Quantitative analysis of 2D EXSY NMR spectra of strongly coupled spin systems in transmembrane exchange
Solute translocation by membrane transport proteins is a vital biological process that can be tracked, on the sub-second timescale, using nuclear magnetic resonance (NMR). Fluorinated substrate analogues facilitate such studies because of high sensitivity of 19F NMR and absence of background signals. Accurate extraction of translocation rate constants requires precise quantification of NMR signal intensities. This becomes complicated in the presence of J-couplings, cross-correlations,...
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[NMR paper] Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Systematic optimization of large macrocyclic peptide ligands is a serious challenge. Here, we describe an approach for lead-optimization using the PD-1/PD-L1 system as a retrospective example of moving from initial lead compound to clinical candidate. We show how conformational restraints can be derived by exploiting NMR data to identify low-energy solution ensembles of a lead compound. Such restraints can be used to focus conformational search for...
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08-03-2023 11:27 PM
[NMR paper] Compression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples.
Compression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.rsc.org-images-entities-char_z_RSClogo.gif Related Articles Compression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples.
Chem Commun (Camb). 2018 Mar 28;54(25):3090-3093
Authors: Puig-Castellví F, Pérez Y, Piña B, Tauler R, Alfonso I
Abstract
We propose an approach to efficiently compress and denoise...
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04-12-2018 01:11 PM
Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixtures
Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixtures
Abstract
Characterization of the chemical components of complex mixtures in solution is important in many areas of biochemistry and chemical biology, including metabolomics. The use of 2D NMR total correlation spectroscopy (TOCSY) experiments has proven very useful for the identification of known metabolites as well as for the characterization of metabolites that are unknown by taking advantage of the good resolution and high sensitivity of this homonuclear...
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06-01-2017 03:02 PM
[NMR paper] A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor interactions.
A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor interactions.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary_FullTextOnline_120x27.gif Related Articles A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor interactions.
Magn Reson Chem. 2011 Aug;49(8):464-8
Authors: Vega-Vázquez M, Cobas JC, Oliveira de Sousa FF, Martin-Pastor M
...
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07-01-2015 02:40 PM
Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data
Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data
Abstract
NMR is a unique methodology for obtaining information about the conformational dynamics of proteins in heterogeneous biomolecular systems. In various NMR methods, such as transferred cross-saturation, relaxation dispersion, and paramagnetic relaxation enhancement experiments, fast determination of the signal intensity ratios in the NMR spectra with high accuracy is required for analyses of targets with low yields and stabilities. However,...
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02-14-2015 03:52 PM
[NMR paper] Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data.
Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data.
Related Articles Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data.
J Biomol NMR. 2015 Feb 13;
Authors: Ueda T, Yoshiura C, Matsumoto M, Kofuku Y, Okude J, Kondo K, Shiraishi Y, Takeuchi K, Shimada I
Abstract
NMR is a unique methodology for obtaining information about the conformational dynamics of proteins in heterogeneous biomolecular systems. In various NMR methods, such as...
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02-14-2015 03:52 PM
[NMR paper] Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
Related Articles Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
J Magn Reson. 2014 Feb 18;242C:67-78
Authors: Tiainen M, Soininen P, Laatikainen R
Abstract
The quantitative interpretation of (1)H NMR spectra of mixtures like the biofluids is a demanding task due to spectral complexity and overlap. Complications may arise also from water suppression, T2-editing,...
Optimization of reverse NOE pumping experiments in the analysis of complex systems with densely crowded NMR spectra
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