Publikation:

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

Vorschaubild

Dateien

Zu diesem Dokument gibt es keine Dateien.

Datum

2017

Autor:innen

Lottmann, Philip
Hinz, Sonja
Onila, Iounut
Shymanets, Aliaksei
Harteneck, Christian
Müller, Christa E.
Griesinger, Christian

Herausgeber:innen

Kontakt

ISSN der Zeitschrift

Electronic ISSN

ISBN

Bibliografische Daten

Verlag

Schriftenreihe

Auflagebezeichnung

URI (zitierfähiger Link)
DOI (zitierfähiger Link)
https://doi.org/10.1002/anie.201612547
ArXiv-ID

Internationale Patentnummer

Angaben zur Forschungsförderung

Projekt

Open Access-Veröffentlichung

Sammlungen

Chemie: Publikationen
Core Facility der Universität Konstanz

Gesperrt bis

Titel in einer weiteren Sprache

Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published

Erschienen in

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.

Zusammenfassung in einer weiteren Sprache

Fachgebiet (DDC)
540 Chemie

Schlagwörter

Konferenz

Rezension
undefined / . - undefined, undefined

Forschungsvorhaben

Organisationseinheiten

Zeitschriftenheft

Zugehörige Datensätze in KOPS

Zitieren

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.}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/39226">
    <dc:contributor>Griesinger, Christian</dc:contributor>
    <dc:contributor>Harteneck, Christian</dc:contributor>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dc:creator>Müller, Christa E.</dc:creator>
    <dc:contributor>Hinz, Sonja</dc:contributor>
    <dc:creator>Griesinger, Christian</dc:creator>
    <dc:creator>Onila, Iounut</dc:creator>
    <dc:creator>Harteneck, Christian</dc:creator>
    <dc:creator>Shymanets, Aliaksei</dc:creator>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2017-06-13T08:15:31Z</dc:date>
    <dc:contributor>Fredriksson, Kai</dc:contributor>
    <dc:contributor>Lottmann, Philip</dc:contributor>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:contributor>Shymanets, Aliaksei</dc:contributor>
    <dc:creator>Fredriksson, Kai</dc:creator>
    <dc:contributor>Onila, Iounut</dc:contributor>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2017-06-13T08:15:31Z</dcterms:available>
    <dc:creator>Lottmann, Philip</dc:creator>
    <dc:contributor>Exner, Thomas E.</dc:contributor>
    <dcterms:abstract xml:lang="eng">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.</dcterms:abstract>
    <dcterms:title>Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor</dcterms:title>
    <dc:contributor>Müller, Christa E.</dc:contributor>
    <dc:creator>Hinz, Sonja</dc:creator>
    <dc:creator>Exner, Thomas E.</dc:creator>
    <dcterms:issued>2017</dcterms:issued>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/39226"/>
    <dc:language>eng</dc:language>
  </rdf:Description>
</rdf:RDF>

Interner Vermerk

xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter

Kontakt
URL der Originalveröffentl.

Prüfdatum der URL

Prüfungsdatum der Dissertation

Finanzierungsart

Kommentar zur Publikation

Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Ja
Begutachtet
Diese Publikation teilen