In Silico Adoption of an Orphan Nuclear Receptor NR4A1

Lanig H, Reisen F, Whitley D, Schneider G, Banting L, Clark T (2015)

Publication Status: Published

Publication Type: Journal article

Publication year: 2015

Journal

PLoS ONE Public Library of Science

Publisher: Public Library of Science

Book Volume: 10

Journal Issue: 8

DOI: 10.1371/journal.pone.0135246

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.

Authors with CRIS profile

Harald Lanig Computer-Chemie-Centrum (CCC) Timothy Clark Computer-Chemie-Centrum (CCC)

Additional Organisation(s)

Zentralinstitut für Scientific Computing (ZISC)

Involved external institutions

Eidgenössische Technische Hochschule Zürich (ETHZ) / Swiss Federal Institute of Technology in Zurich CH Switzerland (CH) University of Portsmouth GB United Kingdom (GB)

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://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: Download