In Silico Adoption of an Orphan Nuclear Receptor NR4A1

Journal article

Publication Details

Author(s): Lanig H, Reisen F, Whitley D, Schneider G, Banting L, Clark T
Journal: PLoS ONE
Publisher: Public Library of Science
Publication year: 2015
Volume: 10
Journal issue: 8
ISSN: 1932-6203


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 Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Lanig, Harald PD Dr.

Additional Organisation
Zentralinstitut für Scientific Computing (ZISC)

How to cite

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).

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


Last updated on 2018-19-04 at 03:18