Implications of an Improved Model of the TSH Receptor Transmembrane Domain (TSHR-TMD-TRIO)

Mezei Mihaly; Latif Rauf; Das Bhaskar; Davies Terry F.

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Implications of an Improved Model of the TSH Receptor Transmembrane Domain (TSHR-TMD-TRIO)

机译：TSH受体跨膜结构域改进模型的影响（TSHR-TMD-TRIO）

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摘要

The thyroid-stimulating hormone receptor (TSHR) is a G-protein-coupled receptor group A family member with 7 transmembrane helices. We generated 3 new models of its entire transmembrane region using a 600 ns molecular simulation.The simulation started from our previously published model, which we have now revised by also modeling the intracellular loops and the C-terminal tail, adding internal waters and embedding it into a lipid bilayer with a water layer and with ions added to complete the system. We have named this model TSHR-TMD-TRIO since 3 representative dominant structures were then extracted from the simulation trajectory and compared with the original model. These structures each showed small but significant changes in the relative positions of the helices.The 3 models were also used as targets to dock a set of small molecules that are known active compounds including a newTSHR antagonist (BT362), which confirmed the appropriateness of the model with some small molecules showing significant preference for one or other of the structures.

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来源
《Endocrinology》 |2021年第7期|共12页
作者
Mezei Mihaly; Latif Rauf; Das Bhaskar; Davies Terry F.;
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作者单位

Icahn Sch Med Mt Sinai Dept Pharmacol Sci New York NY 10029 USA;

Icahn Sch Med Mt Sinai Dept Med Thyroid Res Unit New York NY 10029 USA;

Long Isl Univ Arnold &

Marie Schwartz Coll Pharm &

Hlth Sci New York NY USA;

Icahn Sch Med Mt Sinai Dept Med Thyroid Res Unit New York NY 10029 USA;

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原文格式 PDF
正文语种 eng
中图分类内分泌腺疾病及代谢病;
关键词
TSHR; antagonist; molecular dynamics; Monte Carlo; small molecule; transmembrane;

机译：TSHR;拮抗剂;分子动力学;蒙特卡洛;小分子;跨膜;

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机译：促甲状腺激素（TSH）受体跨膜结构域影响TSH结合受体Ectodomain动力学的证据。
12. Evidence That the Thyroid-stimulating Hormone (TSH) Receptor Transmembrane Domain Influences Kinetics of TSH Binding to the Receptor Ectodomain* [O] . Chen, Chun-Rong, McLachlan, Sandra M., Rapoport, Basil 2010

机译：促甲状腺激素（TSH）受体跨膜结构域影响TSH结合受体Ectodomain的动力学的证据*
13. Energetics and Structure Prediction of the Network of Homo- and Hetero- Oligomers Formed by the Transmembrane Domains of the ErbB Receptor Family of Proteins [R] . Fleming, K. G. 2005

机译：ErbB受体蛋白家族跨膜结构域形成的同源寡聚体网络的能量学和结构预测

Implications of an Improved Model of the TSH Receptor Transmembrane Domain (TSHR-TMD-TRIO)

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