Influence of the presence of the heme cofactor on the JK‐loop structure in indoleamine 2,3‐dioxygenase 1,Acta Crystallographica Section D

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Influence of the presence of the heme cofactor on the JK‐loop structure in indoleamine 2,3‐dioxygenase 1
Acta Crystallographica Section D ( IF 2.6 ) Pub Date : 2020-12-02 , DOI: 10.1107/s2059798320013510
Manon Mirgaux ₁ , Laurence Leherte ₁ , Johan Wouters ₁

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Indoleamine 2,3‐dioxygenase 1 has sparked interest as an immunotherapeutic target in cancer research. Its structure includes a loop, named the JK‐loop, that controls the orientation of the substrate or inhibitor within the active site. However, little has been reported about the crystal structure of this loop. In the present work, the conformation of the JK‐loop is determined for the first time in the presence of the heme cofactor in the active site through X‐ray diffraction experiments (2.44 Å resolution). Molecular‐dynamics trajectories were also obtained to provide dynamic information about the loop according to the presence of cofactor. This new structural and dynamic information highlights the importance of the JK‐loop in confining the labile heme cofactor to the active site.

中文翻译：

血红素辅因子的存在对吲哚胺 2,3-双加氧酶 1 中 JK 环结构的影响

吲哚胺 2,3-双加氧酶 1 作为癌症研究中的免疫治疗靶点引起了人们的兴趣。它的结构包括一个环，称为 JK 环，它控制活性位点内底物或抑制剂的方向。然而，关于该环的晶体结构的报道很少。在目前的工作中，首次通过 X 射线衍射实验（2.44 Å 分辨率）在活性位点中存在血红素辅因子的情况下确定了 JK 环的构象。还获得了分子动力学轨迹，以根据辅因子的存在提供有关环的动态信息。这种新的结构和动态信息突出了 JK 环在将不稳定的血红素辅因子限制在活性位点方面的重要性。

更新日期：2020-12-02

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