Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel

Schmidt M.R.; Stansfeld P.J.; Tucker S.J.; Sansom M.S.P.

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Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel

机译：基于模拟的磷脂酰肌醇4,5-双磷酸酯与离子通道结合的预测

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Protein-lipid interactions regulate many membrane protein functions. Using a multiscale approach that combines coarse-grained and atomistic molecular dynamics simulations, we have predicted the binding site for the anionic phospholipid phosphatidylinositol 4,5-bisphosphate (PIP_2) on the Kir2.2 inwardly rectifying (Kir) potassium channel. Comparison of the predicted binding site to that observed in the recent PIP_2-bound crystal structure of Kir2.2 reveals good agreement between simulation and experiment. In addition to providing insight into the mechanism by which PIP_2 binds to Kir2.2, these results help to establish the validity of this multiscale simulation approach and its future application in the examination of novel membrane protein-lipid interactions in the increasing number of high-resolution membrane protein structures that are now available.

机译：蛋白质-脂质相互作用调节许多膜蛋白质功能。使用结合粗粒度和原子分子动力学模拟的多尺度方法，我们预测了Kir2.2内向整流（Kir）钾通道上阴离子磷脂磷脂酰肌醇4,5-二磷酸（PIP_2）的结合位点。将预测的结合位点与在Kir2.2的最近PIP_2结合的晶体结构中观察到的结合位点进行比较，发现模拟和实验之间具有良好的一致性。除了深入了解PIP_2与Kir2.2结合的机制外，这些结果还有助于建立这种多尺度模拟方法的有效性，以及其在越来越多的高脂蛋白膜脂相互作用中研究新型膜蛋白-脂质相互作用的应用前景。高分辨率的膜蛋白结构现已上市。

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《Biochemistry》 |2013年第2期|共3页
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Schmidt M.R.; Stansfeld P.J.; Tucker S.J.; Sansom M.S.P.;
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1. Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel [J] . Schmidt M.R., Stansfeld P.J., Tucker S.J., Biochemistry . 2013,第2期

机译：基于模拟的磷脂酰肌醇4,5-双磷酸酯与离子通道结合的预测
2. Influence of phosphatidylinositol 4,5-bisphosphate on human phospholipase D1 wild-type and deletion mutants: is there evidence for an interaction of phosphatidylinositol 4,5-bisphosphate with the putative Pleckstrin homology domain? [J] . Ariane Hoer, Cigdem Cetindag, Eckard Oberdisse Biochimica et Biophysica Acta. Protein Structure and Molecular Enzymology . 2000,第1期

机译：磷脂酰肌醇4,5-双磷酸酯对人磷脂酶D1野生型和缺失突变体的影响：是否有证据表明磷脂酰肌醇4,5-双磷酸酯与假定的Pleckstrin同源结构域相互作用？
3. Profilin binding to sub-micellar concentrations of phosphatidylinositol (4,5) bisphosphate and phosphatidylinositol (3,4,5) trisphosphate [J] . Moens PDJ, Bagatolli LA Biochimica et biophysica acta. Biomembranes . 2007,第3期

机译：脯氨酸蛋白与亚胶束浓度的磷脂酰肌醇（4,5）双磷酸和磷脂酰肌醇（3,4,5）三磷酸结合
4. Our FABulous VACation: a decade of phosphatidylinositol 3,5-bisphosphate [C] . Stephen K. Dove, Zoe E. Johnson Biochemical Society Symposium . 2007

机译：我们的神话般的假期：磷脂酰肌醇的十年是3,5-双磷酸盐
5. IKS Channels Regulation by Phosphatidylinositol 4,5-bisphosphate (PIP2) and Adenosine 5'-triphosphate (ATP). [D] . Li, Yang. 2013

机译：IKS通过磷脂酰肌醇4,5-二磷酸（PIP2）和5'-三磷酸腺苷（ATP）进行调节。
6. High-affinity interaction of the N-terminal myristoylation motif of the neuronal calcium sensor protein hippocalcin with phosphatidylinositol 4,5-bisphosphate [O] . Dermott W. O'Callaghan, Lee P. Haynes, Robert D. Burgoyne 2020

机译：神经元钙传感器蛋白河马钙素的N末端肉豆蔻酰化基序与磷脂酰肌醇4,5-双磷酸酯的高亲和力相互作用
7. Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel. [O] . Schmidt, MR, Stansfeld, PJ, Tucker, SJ, 2013

机译：基于模拟的磷脂酰肌醇4,5-双磷酸酯与离子通道结合的预测。

Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel

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