In Silico Adoption of an Orphan Nuclear Receptor NR4A1

被引：6

作者：

Lanig, Harald ^{[1
]}

Reisen, Felix ^{[2
]}

Whitley, David ^{[3
]}

Schneider, Gisbert ^{[2
]}

Banting, Lee ^{[4
]}

Clark, Timothy ^{[1
,3
]}

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

[2] ETH, Inst Pharmaceut Sci, CH-8093 Zurich, Switzerland

[3] Univ Portsmouth, Sch Pharm & Biomol Sci, Ctr Mol Design, Portsmouth PO1 2DY, Hants, England

[4] Univ Portsmouth, Sch Pharm & Biomol Sci, Portsmouth PO1 2DT, Hants, England

来源：

PLOS ONE | 2015年 / 10卷 / 08期

关键词：

ALLOSTERIC MECHANISMS; STRUCTURAL BASIS; BINDING-SITES; NGFI-B; NUR77; DNA; APOPTOSIS; SIGNAL; NURR1; IDENTIFICATION;

D O I：

10.1371/journal.pone.0135246

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

A 4.1 mu s 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/bisindole ligand complex at this novel site has been found to be stable over 1 mu s 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-alpha/NR4A1 heterodimer. Several features of the simulations undertaken indicate how NR4A1 can be affected by alternate-site modulators.

引用

页数：13

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