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首页> 外文期刊>Molecular membrane biology >One membrane protein, two structures and six environments: a comparative molecular dynamics simulation study of the bacterial outer membrane protein PagP.
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One membrane protein, two structures and six environments: a comparative molecular dynamics simulation study of the bacterial outer membrane protein PagP.

机译：一个膜蛋白，两个结构和六个环境：细菌外膜蛋白PagP的比较分子动力学模拟研究。

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摘要

PagP is a bacterial outer membrane protein consisting of an 8 stranded transmembrane beta-barrel and an N-terminal alpha-helix. It is an enzyme which catalyses transfer of a palmitoyl chain from a phospholipid to lipid A. Molecular dynamics simulations have been used to compare the dynamic behaviour in simulations starting from two different structures (X-ray vs. NMR) and in six different environments (detergent micelles formed by dodecyl phosphocholine and by octyl glucoside, vs. four species of phospholipid bilayer). Analysis of interactions between the protein and its environment reveals the role played by the N-terminal alpha-helix, which interacts with the lipid headgroups to lock the PagP molecule into the bilayer. The PagP beta-barrel adopts a tilted orientation in lipid bilayers, facilitating access of lipid tails into the mouth of the central binding pocket. In simulations starting from the X-ray structure in lipid bilayer, the L1 and L2 loops move towards one another, leading to the formation of a putative active site by residues H33, D76 and S77 coming closer together.
机译：PagP是一种细菌外膜蛋白，由8股跨膜β-桶和N端α-螺旋组成。它是一种催化棕榈酰基链从磷脂转移到脂质A的酶。分子动力学模拟已用于比较从两种不同结构（X射线与NMR）以及在六个不同环境（与十二种磷脂双分子层相比，十二烷基磷酸胆碱和辛基葡糖苷形成的洗涤剂胶束。对蛋白质与其环境之间相互作用的分析揭示了N末端α-螺旋所起的作用，该螺旋与脂质头基相互作用以将PagP分子锁定在双层中。 PagPβ-桶在脂质双层中采用倾斜方向，有助于脂质尾部进入中央结合袋的口中。在从脂质双层的X射线结构开始的模拟中，L1和L2环相互靠近，导致残基H33，D76和S77靠得更近，形成了一个假定的活性位点。

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