[NMR paper] Differential Solvent DEEP-STD NMR and MD Simulations Enable the Determinants of the Molecular Recognition of Heparin Oligosaccharides by Antithrombin to Be Disentangled
Differential Solvent DEEP-STD NMR and MD Simulations Enable the Determinants of the Molecular Recognition of Heparin Oligosaccharides by Antithrombin to Be Disentangled
The interaction of heparin with antithrombin (AT) involves a specific sequence corresponding to the pentasaccharide GlcNAc/NS6S-GlcA-GlcNS3S6S-IdoA2S-GlcNS6S (AGA*IA). Recent studies have revealed that two AGA*IA-containing hexasaccharides, which differ in the sulfation degree of the iduronic acid unit, exhibit similar binding to AT, albeit with different affinities. However, the lack of experimental data concerning the molecular contacts between these ligands and the amino acids within the...
[NMR paper] The Interaction of Fluorinated Glycomimetics with DC-SIGN: Multiple Binding Modes Disentangled by the Combination of NMR Methods and MD Simulations.
The Interaction of Fluorinated Glycomimetics with DC-SIGN: Multiple Binding Modes Disentangled by the Combination of NMR Methods and MD Simulations.
Related Articles The Interaction of Fluorinated Glycomimetics with DC-SIGN: Multiple Binding Modes Disentangled by the Combination of NMR Methods and MD Simulations.
Pharmaceuticals (Basel). 2020 Aug 04;13(8):
Authors: Martínez JD, Infantino AS, Valverde P, Diercks T, Delgado S, Reichardt NC, Ardá A, Cañada FJ, Oscarson S, Jiménez-Barbero J
Abstract
Fluorinated glycomimetics are...
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[NMR paper] DiffErential EPitope mapping by STD NMR spectroscopy (DEEP-STD NMR) to reveal the nature of protein-ligand contacts.
DiffErential EPitope mapping by STD NMR spectroscopy (DEEP-STD NMR) to reveal the nature of protein-ligand contacts.
DiffErential EPitope mapping by STD NMR spectroscopy (DEEP-STD NMR) to reveal the nature of protein-ligand contacts.
Angew Chem Int Ed Engl. 2017 Oct 04;:
Authors: Monaco S, Tailford LE, Juge N, Angulo J
Abstract
STD NMR spectroscopy is extensively used to obtain epitope maps of ligands binding to protein receptors, revealing structural details of the interaction, which is key to direct lead optimization efforts...
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10-05-2017 07:28 PM
[NMR paper] DiffErential EPitope mapping by STD NMR spectroscopy (DEEP-STD NMR) to reveal the nature of protein-ligand contacts
DiffErential EPitope mapping by STD NMR spectroscopy (DEEP-STD NMR) to reveal the nature of protein-ligand contacts
STD NMR spectroscopy is extensively used to obtain epitope maps of ligands binding to protein receptors, revealing structural details of the interaction, which is key to direct lead optimization efforts in drug discovery. However, it does not give information about the nature of the amino acids surrounding the ligand in the binding pocket. Here we report the development of a novel protocol, Differential Epitope Mapping by STD NMR (DEEP-STD NMR), to identify the type of...
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10-05-2017 01:01 AM
[NMR paper] Molecular Determinants of Chronic Liver Disease as Studied by NMR-Metabolomics.
Molecular Determinants of Chronic Liver Disease as Studied by NMR-Metabolomics.
Related Articles Molecular Determinants of Chronic Liver Disease as Studied by NMR-Metabolomics.
Curr Top Med Chem. 2017 Jul 07;:
Authors: Embade N, Millet O
Abstract
Chronic liver diseases are one of the major causes of mortality worldwide. It can manifest through many different forms including chronic virus infection, alcohol abuse, metabolic syndromes such as non-alcoholic fatty liver disease and non-alcoholic steatohepatitis. At early stages, the...
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UncoveringNonconventional and Conventional HydrogenBonds in Oligosaccharides through NMR Experiments and Molecular Modeling:Application to Sialyl Lewis-X
UncoveringNonconventional and Conventional HydrogenBonds in Oligosaccharides through NMR Experiments and Molecular Modeling:Application to Sialyl Lewis-X
Marcos D. Battistel, Hugo F. Azurmendi, Martin Frank and Daro?n I. Freedberg
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.5b03824/20151015/images/medium/ja-2015-038244_0007.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.5b03824
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/ua2mIGR2q0k
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[NMR paper] 3D structure of a heparin mimetic analogue of a FGF-1 activator. A NMR and molecular modelling study.
3D structure of a heparin mimetic analogue of a FGF-1 activator. A NMR and molecular modelling study.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.rsc.org-images-entities-char_z_RSClogo.gif Related Articles 3D structure of a heparin mimetic analogue of a FGF-1 activator. A NMR and molecular modelling study.
Org Biomol Chem. 2013 Dec 21;11(47):8269-75
Authors: Muñoz-García JC, Solera C, Carrero P, de Paz JL, Angulo J, Nieto PM
Abstract
The motional behaviour of heparin oligosaccharides in solution is...
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07-06-2014 08:28 PM
[NMR paper] Solution NMR analyses of the C-type carbohydrate recognition domain of DC-SIGNR reveal different binding modes for HIV-derived oligosaccharides and smaller glycan fragments.
Solution NMR analyses of the C-type carbohydrate recognition domain of DC-SIGNR reveal different binding modes for HIV-derived oligosaccharides and smaller glycan fragments.
Related Articles Solution NMR analyses of the C-type carbohydrate recognition domain of DC-SIGNR reveal different binding modes for HIV-derived oligosaccharides and smaller glycan fragments.
J Biol Chem. 2013 Jun 20;
Authors: Probert F, Whittaker SB, Crispin M, Mitchell DA, Dixon AM
Abstract
The C-type lectin DC-SIGNR (Dendritic Cell-Specific ICAM-3-Grabbing...
Differential Solvent DEEP-STD NMR and MD Simulations Enable the Determinants of the Molecular Recognition of Heparin Oligosaccharides by Antithrombin to Be Disentangled
Linear Mode
