[NMR paper] Fast NMR methods for measuring in direct and/or competition mode the dissociation binding constants of chemical fragments interacting with a receptor.
Related ArticlesFast NMR methods for measuring in direct and/or competition mode the dissociation binding constants of chemical fragments interacting with a receptor.
ChemMedChem. 2019 Mar 29;:
Authors: Rak A, Dalvit C, Parent A, Vallée F, Mathieu M
Abstract
Ligand based NMR screening represents a powerful method in fragment based drug discovery for the identification of chemical matter interacting with the receptor of interest. The large dynamic range of these methods allows the detection of very weak binding affinity ligands. However, the methodology has not been extensively used for quantifying the strength of these interactions. This knowledge is important for ranking the fragments according to their binding strength and for prioritizing structure based and medicinal chemistry activities. Rapid NMR methods for measuring the dissociating binding constant in direct and competition mode are here presented. The theory of the methods along with their applications to the binding affinity measurements of several ligands of the heat shock protein 90 (HSP90) are reported.
PMID: 30925009 [PubMed - as supplied by publisher]
High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes
From The DNP-NMR Blog:
High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes
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Hermkens, N.K.J., et al., High field hyperpolarization-EXSY experiment for fast determination of dissociation rates in SABRE complexes. J. Magn. Reson., 2017. 276: p. 122-127.
https://doi.org/10.1016/j.jmr.2017.01.011
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[NMR paper] Unravelling and quantifying the "NMR-invisible" metabolites interacting with human serum albumin by binding competition and T2 relaxation-based decomposition analysis.
Unravelling and quantifying the "NMR-invisible" metabolites interacting with human serum albumin by binding competition and T2 relaxation-based decomposition analysis.
Related Articles Unravelling and quantifying the "NMR-invisible" metabolites interacting with human serum albumin by binding competition and T2 relaxation-based decomposition analysis.
J Proteome Res. 2017 Mar 27;:
Authors: Barrilero R, Ramirez N, Vallvé JC, Taverner D, Fuertes R, Amigó N, Correig X
Abstract
Quantitative profiling of low-molecular-weight...
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03-28-2017 03:06 PM
[NMR paper] Direct NMR Observation of Odorant Binding to Mouse Odorant Receptor MOR244-3.
Direct NMR Observation of Odorant Binding to Mouse Odorant Receptor MOR244-3.
Related Articles Direct NMR Observation of Odorant Binding to Mouse Odorant Receptor MOR244-3.
Anal Biochem. 2016 Mar 24;
Authors: Burger JL, Jeerage KM, Bruno TJ
Abstract
Mammals are able to perceive and differentiate a great number of structurally diverse odorants through the odorant's interaction with odorant receptors (ORs), proteins found within the cell membrane of olfactory sensory neurons. The natural gas industry has utilized human...
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03-29-2016 04:59 PM
Increased precision for analysis of proteinā??ligand dissociation constants determined from chemical shift titrations
Increased precision for analysis of proteinā??ligand dissociation constants determined from chemical shift titrations
Abstract NMR is ideally suited for the analysis of proteinā??protein and protein ligand interactions with dissociation constants ranging from ~2 Ī¼M to ~1 mM, and with kinetics in the fast exchange regime on the NMR timescale. For the determination of dissociation constants (K D ) of 1:1 proteinā??protein or proteinā??ligand interactions using NMR, the protein and ligand concentrations must necessarily be similar in magnitude to the K D , and nonlinear least squares...
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05-01-2012 07:06 AM
A strong 13C chemical shift signature provides the coordination mode of histidines in zinc-binding proteins
A strong 13C chemical shift signature provides the coordination mode of histidines in zinc-binding proteins
Abstract Zinc is the second most abundant metal ion incorporated in proteins, and is in many cases a crucial component of protein three-dimensional structures. Zinc ions are frequently coordinated by cysteine and histidine residues. Whereas cysteines bind to zinc via their unique SĪ³ atom, histidines can coordinate zinc with two different coordination modes, either NĪ“1 or NĪµ2 is coordinating the zinc ion. The determination of this coordination mode is crucial for the accurate...
Rapid acquisition of (1) H and (19) F NMR experiments for direct and competition ligand-based screening.
Rapid acquisition of (1) H and (19) F NMR experiments for direct and competition ligand-based screening.
Rapid acquisition of (1) H and (19) F NMR experiments for direct and competition ligand-based screening.
Magn Reson Chem. 2011 Mar 9;
Authors: Dalvit C, Gossert AD, Coutant J, Piotto M
Direct and competition ligand-based NMR experiments are often used in the screening of chemical fragment libraries against a protein target due to the high relative sensitivity of NMR for protein-binding events. A plethora of NMR methods has been proposed...
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03-10-2011 03:51 PM
[NMR paper] NMR methods for the determination of protein-ligand dissociation constants.
NMR methods for the determination of protein-ligand dissociation constants.
Related Articles NMR methods for the determination of protein-ligand dissociation constants.
Curr Top Med Chem. 2003;3(1):39-53
Authors: Fielding L
This article is a review with 83 references of the application of NMR to the measurement of the dissociation constants of protein-ligand complexes. After briefly discussing some general concepts of molecular stability, the text turns to consider which NMR parameters are reporters of complex formation. The available data...
Fast NMR methods for measuring in direct and/or competition mode the dissociation binding constants of chemical fragments interacting with a receptor.
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