Published in
Public Library of Science, PLoS ONE, 8(10), p. e0135246, 2015
DOI: 10.1371/journal.pone.0135246
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- ORCID
- Public Library of Science
- ORCID
- [www.ncbi.nlm.nih.gov] | PDF
- [opus4.kobv.de] | PDF
- [opus4.kobv.de] | PDF
- [europepmc.org] | PDF
- [www.researchgate.net]
- [www.ncbi.nlm.nih.gov] | PDF
- [www.ncbi.nlm.nih.gov] | PDF
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In Silico Adoption of an Orphan Nuclear Receptor NR4A1
,
Felix Reisen,
David Whitley,
Gisbert Schneider ,
Lee Banting,
Timothy Clark
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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/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.