In Silico Adoption of an Orphan Nuclear Receptor NR4A1

Please always quote using this URN: urn:nbn:de:bvb:29-opus4-65704
  • A 4.1μs 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 μs 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-α/NR4A1 heterodimer. Several features of the simulations undertaken indicate how NR4A1 can be affected by alternate-site modulators.

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Author:Harald Lanig, Felix Reisen, David Whitley, Gisbert Schneider, Lee Banting, Timothy Clark
Title of the journal / compilation (English):PLoS ONE
Document Type:Article
Year of Completion:2015
Embargo Date:2015/09/11
Publishing Institution:Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Release Date:2015/09/14
Tag:Biochemical simulations; Biophysical simulations; Crystal structure; DNA-binding proteins; Ellipses; Protein structure; Simulation and modeling; Small molecules
Original publication:PLoS ONE 10.8 (2015) <>
Institutes:Naturwissenschaftliche Fakultät
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
open_access (DINI-Set):open_access
Collections:Universität Erlangen-Nürnberg / Open Access Artikel ohne Förderung / Open Access Artikel ohne Förderung 2015
Licence (German):Creative Commons - CC BY - Namensnennung 3.0