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  Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor.

Fredriksson, K., Lottmann, P., Hinz, S., Onila, I., Shymanets, A., Harteneck, C., et al. (2017). Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor. Angewandte Chemie International Edition, 56(21), 5750-5754. doi:10.1002/anie.201612547.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-3026-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-4112-6
Genre: Journal Article

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 Creators:
Fredriksson, K., Author
Lottmann, P.1, Author              
Hinz, S., Author
Onila, I., Author
Shymanets, A., Author
Harteneck, C., Author
Müller, C. E., Author
Griesinger, C.1, Author              
Exner, T. E., Author
Affiliations:
1Department of NMR-Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

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Free keywords: G-protein-coupled receptors; NMR; drug design; membrane proteins; protein structures
 Abstract: G-protein-coupled-receptors (GPCRs) are of fundamental importance for signal transduction through cell membranes. This makes them important drug targets, but structure-based drug design (SBDD) is still hampered by the limitations for structure determination of unmodified GPCRs. We show that the interligand NOEs for pharmacophore mapping (INPHARMA) method can provide valuable information on ligand poses inside the binding site of the unmodified human A2A adenosine receptor reconstituted in nanodiscs. By comparing experimental INPHARMA spectra with back-calculated spectra based on ligand poses obtained from molecular dynamics simulations, a complex structure for A2A R with the low-affinity ligand 3-pyrrolidin-1-ylquinoxalin-2-amine was determined based on the X-ray structure of ligand ZM-241,358 in complex with a modified A2A R.

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Language(s): eng - English
 Dates: 2017-04-212017-05-15
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.201612547
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Title: Angewandte Chemie International Edition
Source Genre: Journal
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Pages: - Volume / Issue: 56 (21) Sequence Number: - Start / End Page: 5750 - 5754 Identifier: -