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

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2017
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Lottmann, Philip
Hinz, Sonja
Onila, Iounut
Shymanets, Aliaksei
Harteneck, Christian
Müller, Christa E.
Griesinger, Christian
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Angewandte Chemie International Edition. 2017, 56(21), pp. 5750-5754. ISSN 1433-7851. eISSN 1521-3773. Available under: doi: 10.1002/anie.201612547
Zusammenfassung

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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ISO 690FREDRIKSSON, Kai, Philip LOTTMANN, Sonja HINZ, Iounut ONILA, Aliaksei SHYMANETS, Christian HARTENECK, Christa E. MÜLLER, Christian GRIESINGER, Thomas E. EXNER, 2017. Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor. In: Angewandte Chemie International Edition. 2017, 56(21), pp. 5750-5754. ISSN 1433-7851. eISSN 1521-3773. Available under: doi: 10.1002/anie.201612547
BibTex
@article{Fredriksson2017Nanod-39226,
  year={2017},
  doi={10.1002/anie.201612547},
  title={Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor},
  number={21},
  volume={56},
  issn={1433-7851},
  journal={Angewandte Chemie International Edition},
  pages={5750--5754},
  author={Fredriksson, Kai and Lottmann, Philip and Hinz, Sonja and Onila, Iounut and Shymanets, Aliaksei and Harteneck, Christian and Müller, Christa E. and Griesinger, Christian and Exner, Thomas E.}
}
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