The full-atom 3D model of the dimer of the photoregulated adenylyl cyclase is constructed. It contains a molecule of flavin mononucleotide chromophore in the photoreceptor domain and a molecule of adenosine triphosphate substrate in the catalytic domain of each monomer. The performed molecular dynamics simulations show that monomers in the dimer are not equivalent, as well as that the conformation of the dimer changes upon substrate binding to the active site and also after transition of the photoreceptor domain from the dark to the light form.

中文翻译：

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光活化腺苷酸环化酶的结构和动力学

构建了光调节腺苷酸环化酶二聚体的全原子 3D 模型。它在光感受器域中包含一个黄素单核苷酸发色团分子，在每个单体的催化域中包含一个三磷酸腺苷底物分子。所进行的分子动力学模拟表明，二聚体中的单体是不等价的，二聚体的构象在底物与活性位点结合时以及在光感受器域从暗形式转变为光形式之后发生变化。