EMAIL THIS PAGE TO A FRIEND

Journal of medicinal chemistry

Molecular dynamics simulations of ligand dissociation from thyroid hormone receptors: evidence of the likeliest escape pathway and its implications for the design of novel ligands.


PMID 16392786

Abstract

Steered molecular dynamics simulations of ligand dissociation from Thyroid hormone receptors indicate that dissociation is favored via rearrangements in a mobile part of the LBD comprising H3, the loop between H1 and H2, and nearby beta-sheets, contrary to current models in which the H12 is mostly involved. Dissociation is facilitated in this path by the interaction of the hydrophilic part of the ligand with external water molecules, suggesting strategies to enhance ligand binding affinity.

Related Materials

Product #

Image

Description

Molecular Formula

Add to Cart

T7650
3,3′,5-Triiodothyroacetic acid, ≥90%
C14H9I3O4