Submission Title

A Theoretical Analysis of Ligand-binding Dynamics in NR2E1

Presenter Information

Bryce Bagley, Whitworth University

Session Number

RS7

Location

Robinson 210

Abstract Number

RS7-b

Abstract

TLX is an orphan nuclear hormone receptor involved in maintaining the pluripotency of neural stem cells, angiogenesis in neural tissue and the development of glial cells into astrocytes. Having shown potential as a drug target in a recent study, TLX is of interest in the treatment of glioblastoma. Using the crystal structure of the TLX ligand-binding domain and a set of viable ligands identified by Benod et al., we performed a theoretical investigation of TLX, first by identifying potential binding sites in the crystal structure followed by docking simulations with Benod’s ligands at each site. We determined the best binding pocket to be a non-canonical binding site and performed molecular dynamics (MD) simulations of this site’s binding behavior.

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Apr 23rd, 10:45 AM Apr 23rd, 12:15 PM

A Theoretical Analysis of Ligand-binding Dynamics in NR2E1

Robinson 210

TLX is an orphan nuclear hormone receptor involved in maintaining the pluripotency of neural stem cells, angiogenesis in neural tissue and the development of glial cells into astrocytes. Having shown potential as a drug target in a recent study, TLX is of interest in the treatment of glioblastoma. Using the crystal structure of the TLX ligand-binding domain and a set of viable ligands identified by Benod et al., we performed a theoretical investigation of TLX, first by identifying potential binding sites in the crystal structure followed by docking simulations with Benod’s ligands at each site. We determined the best binding pocket to be a non-canonical binding site and performed molecular dynamics (MD) simulations of this site’s binding behavior.