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  4. Exploring Weak Ligand-Protein Interactions by Long-Lived NMR States: Improved Contrast in Fragment-Based Drug Screening
 
research article

Exploring Weak Ligand-Protein Interactions by Long-Lived NMR States: Improved Contrast in Fragment-Based Drug Screening

Buratto, Roberto  
•
Mammoli, Daniele  
•
Chiarparin, Elisabetta
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2014
Angewandte Chemie International Edition

Ligands that have an affinity for protein targets can be screened very effectively by exploiting favorable properties of long-lived states (LLS) in NMR spectroscopy. In this work, we describe the use of LLS for competitive binding experiments to measure accurate dissociation constants of fragments that bind weakly to the ATP binding site of the N-terminal ATPase domain of heat shock protein 90 (Hsp90), a therapeutic target for cancer treatment. The LLS approach allows one to characterize ligands with an exceptionally wide range of affinities, since it can be used for ligand concentrations [L] that are several orders of magnitude smaller than the dissociation constants K-D. This property makes the LLS method particularly attractive for the initial steps of fragment-based drug screening, where small molecular fragments that bind weakly to a target protein must be identified, which is a difficult task for many other biophysical methods.

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Type
research article
DOI
10.1002/anie.201404921
Web of Science ID

WOS:000343751100051

Author(s)
Buratto, Roberto  
•
Mammoli, Daniele  
•
Chiarparin, Elisabetta
•
Williams, Glyn
•
Bodenhausen, Geoffrey  
Date Issued

2014

Publisher

Wiley-Blackwell

Published in
Angewandte Chemie International Edition
Volume

53

Issue

42

Start page

11376

End page

11380

Subjects

dissociation constants

•

drug discovery

•

fragment screening

•

ligand binding

•

NMR spectroscopy

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LRMB  
Available on Infoscience
December 23, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/109501
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