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In Silico Adoption of an Orphan Nuclear Receptor NR4A1

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  • Harald Lanig
  • Felix Reisen
  • David Whitley
  • Gisbert Schneider
  • Lee Banting
  • Timothy Clark

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/bis-indole 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.

Suggested Citation

  • Harald Lanig & Felix Reisen & David Whitley & Gisbert Schneider & Lee Banting & Timothy Clark, 2015. "In Silico Adoption of an Orphan Nuclear Receptor NR4A1," PLOS ONE, Public Library of Science, vol. 10(8), pages 1-13, August.
    • Handle: RePEc:plo:pone00:0135246
    DOI: 10.1371/journal.pone.0135246
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