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


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 Authors / FAU Editors

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


Additional Organisation
Zentralinstitut für Scientific Computing (ZISC)


How to cite

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: 

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