STD NMR spectroscopy is a powerful ligand-observed NMR tool for screening and characterizing the interactions of small molecules and low molecular weight fragments with a given macromolecule, identifying the main intermolecular contacts in the bound state. It is also a powerful analytical technique for the accurate determination of protein-ligand dissociation constants (K(D)) of medium-to-weak affinity, of interest in the pharmaceutical industry. However, accurate K(D) determination and epitope...
Determination of binding affinities using hyperpolarized NMR with simultaneous 4-channel detection
From The DNP-NMR Blog:
Determination of binding affinities using hyperpolarized NMR with simultaneous 4-channel detection
Kim, Yaewon, Mengxiao Liu, and Christian Hilty. “Determination of Binding Affinities Using Hyperpolarized NMR with Simultaneous 4-Channel Detection.” Journal of Magnetic Resonance 295 (October 2018): 80–86.
https://doi.org/10.1016/j.jmr.2018.08.002.
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11-25-2018 06:02 AM
Determination of ligand binding modes in weak proteinâ??ligand complexes using sparse NMR data
Determination of ligand binding modes in weak proteinâ??ligand complexes using sparse NMR data
Abstract
We describe a general approach to determine the binding pose of small molecules in weakly bound proteinâ??ligand complexes by deriving distance constraints between the ligand and methyl groups from all methyl-containing residues of the protein. We demonstrate that using a single sample, which can be prepared without the use of expensive precursors, it is possible to generate high-resolution data rapidly and obtain the resonance assignments of...
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11-19-2016 08:35 PM
O-tert-Butyltyrosine, an NMR Tag for High-Molecular-Weight Systems and Measurements of Submicromolar Ligand Binding Affinities
O-tert-Butyltyrosine, an NMR Tag for High-Molecular-Weight Systems and Measurements of Submicromolar Ligand Binding Affinities
Wan-Na Chen, Kekini Vahini Kuppan, Michael David Lee, Kristaps Jaudzems, Thomas Huber and Gottfried Otting
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.5b01918/20150327/images/medium/ja-2015-01918z_0002.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.5b01918
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA ...
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03-27-2015 11:59 PM
[NMR paper] O-tert-Butyltyrosine, an NMR tag for high-molecular weight systems and measurements of submicromolar ligand binding affinities.
O-tert-Butyltyrosine, an NMR tag for high-molecular weight systems and measurements of submicromolar ligand binding affinities.
O-tert-Butyltyrosine, an NMR tag for high-molecular weight systems and measurements of submicromolar ligand binding affinities.
J Am Chem Soc. 2015 Mar 19;
Authors: Chen WN, Kuppan KV, Lee MD, Jaudzems K, Huber T, Otting G
Abstract
O-tert-butyl-tyrosine (Tby) is an unnatural amino acid that can be site-specifically incorporated into proteins using established orthogonal aminoacyl-tRNA synthetase/tRNA...
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03-20-2015 04:15 PM
[NMR paper] Funnel Metadynamics and Solution NMR to Estimate Protein-Ligand Affinities.
Funnel Metadynamics and Solution NMR to Estimate Protein-Ligand Affinities.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Funnel Metadynamics and Solution NMR to Estimate Protein-Ligand Affinities.
J Am Chem Soc. 2014 Dec 30;
Authors: Lancelin J
Abstract
One of the intrinsic properties of proteins is their capacity to interact selectively with other molecules in their environment inducing many chemical equilibria each differentiated by the mutual affinities of the...
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01-01-2015 11:00 PM
Binding site identification and structure determination of protein-ligand complexes by NMR a semiautomated approach.
Binding site identification and structure determination of protein-ligand complexes by NMR a semiautomated approach.
Binding site identification and structure determination of protein-ligand complexes by NMR a semiautomated approach.
Methods Enzymol. 2011;493:241-75
Authors: Ziarek JJ, Peterson FC, Lytle BL, Volkman BF
Over the last 15years, the role of NMR spectroscopy in the lead identification and optimization stages of pharmaceutical drug discovery has steadily increased. NMR occupies a unique niche in the biophysical analysis of drug-like...
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03-05-2011 01:02 PM
[NMR paper] An algebraic geometry approach to protein structure determination from NMR data.
An algebraic geometry approach to protein structure determination from NMR data.
Related Articles An algebraic geometry approach to protein structure determination from NMR data.
Proc IEEE Comput Syst Bioinform Conf. 2005;:235-46
Authors: Wang L, Mettu RR, Donald BR
Our paper describes the first provably-efficient algorithm for determining protein structures de novo, solely from experimental data. We show how the global nature of a certain kind of NMR data provides quantifiable complexity-theoretic benefits, allowing us to classify our...
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11-24-2010 11:14 PM
[NMR paper] An approach to global fold determination using limited NMR data from larger proteins
An approach to global fold determination using limited NMR data from larger proteins selectively protonated at specific residue types.
An approach to global fold determination using limited NMR data from larger proteins selectively protonated at specific residue types.
J Biomol NMR. 1996 Oct;8(3):360-8
Authors: Smith BO, Ito Y, Raine A, Teichmann S, Ben-Tovim L, Nietlispach D, Broadhurst RW, Terada T, Kelly M, Oschkinat H, Shibata T, Yokoyama S, Laue ED
A combination of calculation and experiment is used to demonstrate that the global fold of...
Speeding-up the Determination of Protein-Ligand Affinities by STD NMR: The Reduced Data Set STD NMR Approach (rd-STD NMR)
Linear Mode
