视黄酸与受体解离的分子动力学研究
Unbinding of Retinoic Acid from its Receptor Studied by Steered Molecular Dynamics
摘要：
视黄酸受体（RAR）是一种配体依赖性转录因子，调节细胞生长、分化和发育相关基因的表达。视黄酸激素与RAR的结合伴随着蛋白质的构象变化，其诱导靶基因的反式激活或反式阻遏。在本文中，我们提出了一个激素的结合/解结合过程的研究，以澄清一些氨基酸接触的作用，并确定可能的途径，全反式维甲酸结合/解结合/从人维甲酸受体（hRAR）-g。三种可能的途径进行了探索，使用转向分子动力学模拟。通过对激素施加外力以1 ns的时间尺度诱导解结合。模拟表明，激素可能采用一种结合途径和另一种“后门”途径解结合。
英文摘要：
Retinoic acid receptor (RAR) is a ligand-dependent transcription factor that regulates the expression of genes involved in cell growth, differentiation, and development. Binding of the retinoic acid hormone to RAR is accompanied by conformational changes in the protein which induce transactivation or transrepression of the target genes. In this paper we present a study of the hormone binding/unbinding process in order to clarify the role of some of the amino acid contacts and identify possible pathways of the all-trans retinoic acid binding/unbinding to/from human retinoic acid receptor (hRAR)-g. Three possible pathways were explored using steered molecular dynamics simulations. Unbinding was induced on a time scale of 1 ns by applying external forces to the hormone. The simulations suggest that the hormone may employ one pathway for binding and an alternative "back door" pathway for unbinding.
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