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Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences
Author(s) -
Subramaniam Srisunder,
Briggs Stephen L.,
Kline Allen D.
Publication year - 2006
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200600175
Subject(s) - ligand (biochemistry) , chemistry , nuclear magnetic resonance spectroscopy , indole test , chemical shift , proton , crystallography , stereochemistry , receptor , biochemistry , physics , quantum mechanics
The ligand free–bound shift difference is established as a valuable binding mode monitor. Using bovine pancreatic trypsin, an indole inhibitor series and CLEANEX spectroscopy, exchange peaks identified the bound ligand resonances from the free shift positions. The method requires no protein labeling or assignments and is sufficiently fast to be integrated in the drug‐design process.