Conformational Transition and Energy Landscape of ErbB4 Activated by Neuregulin1β: One Microsecond Molecular Dynamics Simulations

Yun Du, Huaiyu Yang, Yechun Xu, Xiaohui Cang, Cheng Luo, Yanyan Mao, Yuanyuan Wang, Guangrong Qin, Xiaomin Luo, and Hualiang Jiang

ErbB4, a receptor tyrosine kinase of the ErbB family, plays crucial roles in cell growth and differentiation, especially in the development of the heart and nervous system. Ligand binding to its extracellular region could modulate the activation process. To understand the mechanism of ErbB4 activation induced by ligand binding, we performed one microsecond molecular dynamics (MD) simulations on the ErbB4 extracellular region (ECR) with and without its endogenous ligand neuregulin1β (NRG1β). The conformational transition of the ECR-ErbB4/NRG1β complex from a tethered inactive conformation to an extended active-like form has been observed, while such large and function-related conformational change has not been seen in the simulation on the ECR-ErbB4, suggesting that ligand binding is indeed the active inducing force for the conformational transition and further dimerization. On the basis of MD simulations and principal component analysis, we constructed a rough energy landscape for the conformational trans...

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