In Silico Adoption of an Orphan Nuclear Receptor NR4A1

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Lanig H, Reisen F, Whitley D, Schneider G, Banting L, Clark T
Zeitschrift: PLoS ONE
Verlag: Public Library of Science
Jahr der Veröffentlichung: 2015
Band: 10
Heftnummer: 8
ISSN: 1932-6203


Abstract


A 4.1 mu s molecular dynamics simulation of the NR4A1 (hNur77) apo-protein has been undertaken and a previously undetected druggable pocket has become apparent that is located remotely from the 'traditional' nuclear receptor ligand-binding site. A NR4A1/bisindole ligand complex at this novel site has been found to be stable over 1 mu s of simulation and to result in an interesting conformational transmission to a remote loop that has the capacity to communicate with a NBRE within a RXR-alpha/NR4A1 heterodimer. Several features of the simulations undertaken indicate how NR4A1 can be affected by alternate-site modulators.



FAU-Autoren / FAU-Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Lanig, Harald PD Dr.
Computer-Chemie-Centrum


Zusätzliche Organisationseinheit(en)
Zentralinstitut für Scientific Computing (ZISC)


Autor(en) der externen Einrichtung(en)
Eidgenössische Technische Hochschule Zürich (ETHZ) / Swiss Federal Institute of Technology in Zurich
University of Portsmouth


Zitierweisen

APA:
Lanig, H., Reisen, F., Whitley, D., Schneider, G., Banting, L., & Clark, T. (2015). In Silico Adoption of an Orphan Nuclear Receptor NR4A1. PLoS ONE, 10(8). https://dx.doi.org/10.1371/journal.pone.0135246

MLA:
Lanig, Harald, et al. "In Silico Adoption of an Orphan Nuclear Receptor NR4A1." PLoS ONE 10.8 (2015).

BibTeX: 

Zuletzt aktualisiert 2018-10-08 um 05:11