Molecular recognition is at the base of all biological events and its knowledge at atomic level is pivotal in the development of new drug design approaches. NMR spectroscopy is one of the most widely used technique to detect and characterize transient ligand-receptor interactions in solution. In particular, ligand-based NMR approaches, including NOE-based NMR techniques, diffusion experiments and relaxation methods, are excellent tools to investigate how ligands interact with their receptors....
[NMR paper] PI by NMR: Probing CH-? Interactions in Protein-Ligand Complexes by NMR.
PI by NMR: Probing CH-? Interactions in Protein-Ligand Complexes by NMR.
Related Articles PI by NMR: Probing CH-? Interactions in Protein-Ligand Complexes by NMR.
Angew Chem Int Ed Engl. 2020 May 18;:
Authors: Platzer G, Mayer M, Beier A, Brüschweiler S, Fuchs JE, Engelhardt H, Geist L, Bader G, Schörghuber J, Lichtenecker R, Wolkersdorfer B, Kessler D, McConnell DB, Konrat R
Abstract
While CH-?-interactions with target proteins are crucial determinants for the affinity of arguably every drug molecule, no method exists to...
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05-19-2020 09:51 PM
[NMR paper] Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells.
Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells.
Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells.
J Med Chem. 2018 Mar 09;:
Authors: Brancaccio D, Diana D, Di Maro S, Di Leva FS, Tomassi S, Fattorusso R, Russo L, Scala S, Trotta AM, Portella L, Novellino E, Marinelli L, Carotenuto A
Abstract
Peptides-binding G protein-coupled receptors play an important role in many pathological and physiological pathways....
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03-10-2018 04:36 PM
Structure determination of protein-ligand complexes by NMR in solution
Structure determination of protein-ligand complexes by NMR in solution
Publication date: Available online 8 February 2018
Source:Methods</br>
Author(s): Julien Orts, Alvar D. Gossert</br>
In this paper, we discuss methods for determining structures of protein-ligand complexes by NMR in solution. Our discussion is based on small ligands (<2 kDa) as for example drugs, metabolites or oligo-peptides, but most of the considerations also apply to more general cases. In NMR in solution, the kinetics of association and dissociation of the complex – the exchange rate –...
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[NMR paper] Evaluation of ligand-based NMR screening methods to characterize small molecule binding to HIV-1 glycoprotein-41.
Evaluation of ligand-based NMR screening methods to characterize small molecule binding to HIV-1 glycoprotein-41.
Related Articles Evaluation of ligand-based NMR screening methods to characterize small molecule binding to HIV-1 glycoprotein-41.
Org Biomol Chem. 2017 Jun 07;:
Authors: Chu S, Zhou G, Gochin M
Abstract
Small molecule inhibitors of glycoprotein-41 (gp41) are able to prevent HIV infection by binding to a hydrophobic pocket (HP) contained within the gp41 ectodomain, and preventing progression of fusion. There is little...
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[NMR paper] Fast NMR-Based Determination of the 3D Structure of the Binding Site of Protein-Ligand Complexes with Weak Affinity Binders.
Fast NMR-Based Determination of the 3D Structure of the Binding Site of Protein-Ligand Complexes with Weak Affinity Binders.
Fast NMR-Based Determination of the 3D Structure of the Binding Site of Protein-Ligand Complexes with Weak Affinity Binders.
Angew Chem Int Ed Engl. 2017 Apr 07;:
Authors: Wälti MA, Riek R, Orts J
Abstract
In early drug discovery approaches, screening hits are often weak affinity binders that are difficult to characterize in structural detail, particularly towards obtaining the 3D structure of...
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04-08-2017 10:57 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...
[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...
Investigation of protein-ligand complexes by ligand-based NMR methods
Linear Mode
