In Silico Adoption of an Orphan Nuclear Receptor NR4A1.

In Silico Adoption of an Orphan Nuclear Receptor NR4A1.

A 4.1 μs 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 nove...

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Main Authors: Harald Lanig, Felix Reisen, David Whitley, Gisbert Schneider, Lee Banting, Timothy Clark
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2015-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC4535767?pdf=render
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spelling doaj-b5e28942749844629d221ab5b7e93fff2020-11-24T21:26:34ZengPublic Library of Science (PLoS)PLoS ONE1932-62032015-01-01108e013524610.1371/journal.pone.0135246In Silico Adoption of an Orphan Nuclear Receptor NR4A1.Harald LanigFelix ReisenDavid WhitleyGisbert SchneiderLee BantingTimothy ClarkA 4.1 μs 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.http://europepmc.org/articles/PMC4535767?pdf=render
collection DOAJ
language English
format Article
sources DOAJ
author Harald Lanig
Felix Reisen
David Whitley
Gisbert Schneider
Lee Banting
Timothy Clark
spellingShingle Harald Lanig
Felix Reisen
David Whitley
Gisbert Schneider
Lee Banting
Timothy Clark
In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
PLoS ONE
author_facet Harald Lanig
Felix Reisen
David Whitley
Gisbert Schneider
Lee Banting
Timothy Clark
author_sort Harald Lanig
title In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
title_short In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
title_full In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
title_fullStr In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
title_full_unstemmed In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
title_sort in silico adoption of an orphan nuclear receptor nr4a1.
publisher Public Library of Science (PLoS)
series PLoS ONE
issn 1932-6203
publishDate 2015-01-01
description A 4.1 μs 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.
url http://europepmc.org/articles/PMC4535767?pdf=render
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AT felixreisen insilicoadoptionofanorphannuclearreceptornr4a1
AT davidwhitley insilicoadoptionofanorphannuclearreceptornr4a1
AT gisbertschneider insilicoadoptionofanorphannuclearreceptornr4a1
AT leebanting insilicoadoptionofanorphannuclearreceptornr4a1
AT timothyclark insilicoadoptionofanorphannuclearreceptornr4a1
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