These authors contributed equally.
1521-3765/asset/2111_left.gif?v=1&s=0561086440e3dfc935e925fa17e4b4c8a50bbfe3)
1521-3765/asset/2111_right.gif?v=1&s=9fa3626b72da80da2a89f547de4d2cc5d7fadfe6)
Communication
Specific Methyl Group Protonation for the Measurement of Pharmacophore-Specific Interligand NOE Interactions
Article first published online: 30 JUL 2008
DOI: 10.1002/chem.200800880
Copyright © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Orts, J., Grimm, S. K., Griesinger, C., Wendt, K. U., Bartoschek, S. and Carlomagno, T. (2008), Specific Methyl Group Protonation for the Measurement of Pharmacophore-Specific Interligand NOE Interactions. Chem. Eur. J., 14: 7517–7520. doi: 10.1002/chem.200800880
Publication History
- Issue published online: 25 AUG 2008
- Article first published online: 30 JUL 2008
- Manuscript Received: 8 MAY 2008
Funded by
- Volkswagen Stiftung
- EMBL
- MPG
Keywords:
- drug discovery;
- NMR spectroscopy;
- pharmacophore mapping;
- selective protonation;
- specificity
Pharmacophore signature at glance: INPHARMA NOE interactions can be measured between two ligands that bind competitively to a common macromolecular receptor, and can be interpreted quantitatively to derive the binding mode of the two ligands. This approach relies on computationally demanding full relaxation matrix calculations. Here we demonstrate that the INPHARMA NOEs measured in the presence of a selectively-protonated receptor (see figure) can be interpreted in a semiquantitative way to discriminate between binding poses, thus relieving for the need of demanding computations.