Related Articles(19)F NMR-Guided Design of Glycomimetic Langerin Ligands.
ACS Chem Biol. 2016 Sep 16;11(9):2407-13
Authors: Wamhoff EC, Hanske J, Schnirch L, Aretz J, Grube M, Varón Silva D, Rademacher C
Abstract
C-type lectin receptors (CLRs) play a pivotal role in pathogen defense and immune homeostasis. Langerin, a CLR predominantly expressed on Langerhans cells, represents a potential target receptor for the development of anti-infectives or immunomodulatory therapies. As mammalian carbohydrate binding sites typically display high solvent exposure and hydrophilicity, the recognition of natural monosaccharide ligands is characterized by low affinities. Consequently, glycomimetic ligand design poses challenges that extend to the development of suitable assays. Here, we report the first application of (19)F R2-filtered NMR to address these challenges for a CLR, i.e., Langerin. The homogeneous, monovalent assay was essential to evaluating the in silico design of 2-deoxy-2-carboxamido-?-mannoside analogs and enabled the implementation of a fragment screening against the carbohydrate binding site. With the identification of both potent monosaccharide analogs and fragment hits, this study represents an important advancement toward the design of glycomimetic Langerin ligands and highlights the importance of assay development for other CLRs.
[NMR paper] Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients.
Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--highwire.stanford.edu-icons-externalservices-pubmed-custom-pnas_full.gif Related Articles Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients.
Proc Natl Acad Sci U S A. 2014 Dec 9;111(49):17504-9
Authors: Wang CK, Northfield SE, Colless B, Chaousis S, Hamernig I, Lohman RJ, Nielsen DS, Schroeder CI, Liras S, Price...
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Langerin–HeparinInteraction: Two Binding Sitesfor Small and Large Ligands As Revealed by a Combination of NMR Spectroscopyand Cross-Linking Mapping Experiments
Langerin–HeparinInteraction: Two Binding Sitesfor Small and Large Ligands As Revealed by a Combination of NMR Spectroscopyand Cross-Linking Mapping Experiments
Juan C. Mun?oz-Garci?a, Eric Chabrol, Romain R. Vive?s, Aline Thomas, Jose? L. de Paz, Javier Rojo, Anne Imberty, Franck Fieschi, Pedro M. Nieto and Jesu?s Angulo
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja511529x/20150319/images/medium/ja-2014-11529x_0009.gif
Journal of the American Chemical Society
DOI: 10.1021/ja511529x...
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[NMR paper] Langerin-Heparin Interaction: Two Binding Sites for Small and Large Ligands as revealed by a combination of NMR Spectroscopy and Cross-Linking Mapping Experiments.
Langerin-Heparin Interaction: Two Binding Sites for Small and Large Ligands as revealed by a combination of NMR Spectroscopy and Cross-Linking Mapping Experiments.
Related Articles Langerin-Heparin Interaction: Two Binding Sites for Small and Large Ligands as revealed by a combination of NMR Spectroscopy and Cross-Linking Mapping Experiments.
J Am Chem Soc. 2015 Mar 6;
Authors: Muñoz-García JC, Chabrol E, Vives RR, Thomas A, de Paz JL, Rojo J, Imberty A, Fieschi F, Nieto PM, Angulo J
Abstract
Langerin is a C-type lectin present...
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03-10-2015 07:22 PM
[NMR paper] Functional manipulation of a calcium binding protein from E. histolytica guided by paramagnetic NMR.
Functional manipulation of a calcium binding protein from E. histolytica guided by paramagnetic NMR.
Functional manipulation of a calcium binding protein from E. histolytica guided by paramagnetic NMR.
J Biol Chem. 2013 Jun 19;
Authors: Rout AK, Patel S, Gupta S, Shukla M, Saraswathi D, Bhattacharya A, Chary KV
Abstract
EhCaBP1, one of the calcium binding proteins from E. histolytica, is a two-domain EF-hand protein. The two domains of EhCaBP1 are structurally and functionally different from each other. However, both the domains are...
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NMR-guided metadynamics of proteins [Biophysics and Computational Biology]
NMR-guided metadynamics of proteins
Granata, D., Camilloni, C., Vendruscolo, M., Laio, A....
Date: 2013-04-23
The use of free-energy landscapes rationalizes a wide range of aspects of protein behavior by providing a clear illustration of the different states accessible to these molecules, as well as of their populations and pathways of interconversion. The determination of the free-energy landscapes of proteins by computational methods is, however,... Read More
PNAS:
Number: 17
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[NMR paper] Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics.
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics.
Related Articles Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics.
Proc Natl Acad Sci U S A. 2013 Apr 9;
Authors: Granata D, Camilloni C, Vendruscolo M, Laio A
Abstract
The use of free-energy landscapes rationalizes a wide range of aspects of protein behavior by providing a clear illustration of the different states accessible to these molecules, as well as of their populations and pathways of interconversion. The...
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04-11-2013 09:27 PM
[NMR paper] Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring.
Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring.
Related Articles Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring.
J Am Chem Soc. 2013 Apr 8;
Authors: Skjærven L, Codutti L, Angelini A, Grimaldi M, Latek D, Monecke P, Dreyer MK, Carlomagno T
Abstract
A key component to success in structure-based drug design is reliable information on protein-ligand interactions. Recent development in NMR techniques has accelerated this process by overcoming some of...
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04-10-2013 07:21 PM
[NMR paper] A NMR guided approach for CsrA-RNA crystallization.
A NMR guided approach for CsrA-RNA crystallization.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--production.springer.de-OnlineResources-Logos-springerlink.gif Related Articles A NMR guided approach for CsrA-RNA crystallization.
J Biomol NMR. 2013 Jan 29;
Authors: Koharudin LM, Boelens R, Kaptein R, Gronenborn AM
Abstract
Structure determination of protein-nucleic acid complexes remains a challenging task. Here we present a simple method for generating crystals of a CsrA-nucleic acid complex, guided entirely by results from...
(19)F NMR-Guided Design of Glycomimetic Langerin Ligands.
Linear Mode
