Nachbar Markus, Mozafari Mona, Krull Friederike, Maul Kai-Jorrit, Preu Lutz, Hara Masakazu, Wätzig Hermann
Institute of Medicinal and Pharmaceutical Chemistry, TU Braunschweig, Beethovenstrasse 55, 38106 Braunschweig, Germany.
Institute of Medicinal and Pharmaceutical Chemistry, TU Braunschweig, Beethovenstrasse 55, 38106 Braunschweig, Germany.
J Plant Physiol. 2017 Sep;216:219-228. doi: 10.1016/j.jplph.2017.06.006. Epub 2017 Jul 4.
Dehydrins are specialized proteins which are related to environmental stress tolerance in plants. The proteins can bind different metal ions and have versatile other functions such as reduction of reactive oxygen species and acting as transcription factor. The structure determination of proteins from this family is challenging, since they have a high number of disordered structure elements. Consequently, to determine the functionality of these proteins on a molecular basis a computed model is helpful. This work focuses on a model for the Arabidopsis thaliana dehydrin AtHIRD11. To develop a model which reflects experimental data from literature and own binding data from affinity capillary electrophoresis experiments, a more rigid state of this protein was chosen. The Cu-complex of this protein was formed and evaluated. The model explains some of the properties of the complexes. Possible Cu-bindings site were found and the change of conformations were investigated via molecular dynamics simulation. The AtHIRD11-Cu-complex is a first approach towards a complex model for a structural versatile protein, which is already sufficient to explain binding data and possible structure elements.
脱水素是与植物环境胁迫耐受性相关的特殊蛋白质。这些蛋白质可以结合不同的金属离子，并具有多种其他功能，如减少活性氧和作为转录因子。由于该家族蛋白质具有大量无序结构元件，因此确定其结构具有挑战性。因此，为了在分子水平上确定这些蛋白质的功能，计算模型会有所帮助。这项工作聚焦于拟南芥脱水素AtHIRD11的模型。为了开发一个能反映文献中的实验数据以及亲和毛细管电泳实验中自身结合数据的模型，我们选择了该蛋白质更刚性的状态。形成并评估了该蛋白质的铜配合物。该模型解释了配合物的一些性质。发现了可能的铜结合位点，并通过分子动力学模拟研究了构象变化。AtHIRD11-铜配合物是构建结构多样蛋白质复杂模型的初步尝试，该模型已足以解释结合数据和可能的结构元件。
