In silico adoption of an orphan nuclear receptor NR4A1

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Abstract

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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Lanig, H., Reisen, F., Whitley, D., Schneider, G., Banting, L., Clark, T., & Agoulnik, I. U. (2015). In silico adoption of an orphan nuclear receptor NR4A1. PLoS ONE, 10(8). https://doi.org/10.1371/journal.pone.0135246

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