In Silico Adoption of an Orphan Nuclear Receptor NR4A1.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 26270486.
- Also identified by DOI 10.1371/journal.pone.0135246 and PMC identifier 4535767.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
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.
Medical subject headings
- Nuclear Receptor Subfamily 4, Group A, Member 1
- Retinoid X Receptor alpha