Plant Biotechnology Section, Crop Improvement Division, ICAR-Indian Institute of Wheat and Barley Research, Karnal, India.
School of Biotechnology, Jawaharlal Nehru University, New Delhi, India.
J Cell Biochem. 2018 Nov;119(11):8818-8829. doi: 10.1002/jcb.27132. Epub 2018 Jul 13.
DNA-binding one zinc finger protein (Dof) is a plant-specific transcription factor involved in numerous biological processes. In the current study, the plausible mechanism underlying Dof domain-DNA interaction in wheat was investigated using extensive molecular dynamics (MD) simulations analysis. We depicted that one key residue Lys29, possessing the ability to disturb the interaction between Dof domain-DNA upon substitution to Arg29. Frequent conformational changes were observed in Lys29Arg (K29R)-DNA complex during the entire MD simulation period, which significantly altered the interactions, thereby indicating the importance of Lys29 in complex stability. Principal component analysis and free energy landscape results also suggested strong affinity between wild-type Dof domain and DNA due to restricted atomic movement. Our study not only substantiates the structural and mechanistic insights of Dof transcription factor but also provides new avenues toward employment of these key amino acid residues in genetic engineering for development of abiotic stress tolerance crop plant.
DNA 结合锌指蛋白（Dof）是一种植物特异性转录因子，参与许多生物学过程。在本研究中，使用广泛的分子动力学（MD）模拟分析研究了小麦中 Dof 结构域与 DNA 相互作用的可能机制。我们描绘了一个关键残基 Lys29，它具有在取代为 Arg29 时扰乱 Dof 结构域-DNA 相互作用的能力。在整个 MD 模拟期间，Lys29Arg（K29R）-DNA 复合物中观察到频繁的构象变化，这显著改变了相互作用，表明 Lys29 在复合物稳定性中的重要性。主成分分析和自由能景观结果也表明，由于原子运动受限，野生型 Dof 结构域与 DNA 之间具有很强的亲和力。我们的研究不仅证实了 Dof 转录因子的结构和机制见解，而且为在遗传工程中利用这些关键氨基酸残基来开发非生物胁迫耐受作物植物提供了新的途径。
