In Silico Adoption of an Orphan Nuclear Receptor NR4A1
作者： Harald Lanig , Felix Reisen , David Whitley , Gisbert Schneider , Lee Banting
DOI: 10.1371/JOURNAL.PONE.0135246
关键词: Small molecule 、 In silico 、 Nuclear receptor 、 Computational biology 、 Binding site 、 Retinoid X receptor alpha 、 Druggability 、 Protein structure 、 Biology 、 Plasma protein binding 、 Molecular biology
摘要: A 4.1μs molecular dynamics simulation of the NR4A1 (hNur77) apo-protein has been undertaken and a previously undetected druggable pocket become apparent that is located remotely from ‘traditional’ nuclear receptor ligand-binding site. NR4A1/bis-indole ligand complex at this novel site found to be stable over 1 μs result in an interesting conformational transmission remote loop capacity communicate with NBRE within RXR-α/NR4A1 heterodimer. Several features simulations indicate how can affected by alternate-site modulators.
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