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通过魔角旋转固态核磁共振技术解析脂双层中甲型流感病毒金刚烷胺结合的M2跨膜肽结构:丝氨酸31在金刚烷胺结合中的作用

Structure of amantadine-bound M2 transmembrane peptide of influenza A in lipid bilayers from magic-angle-spinning solid-state NMR: the role of Ser31 in amantadine binding.

作者信息

Cady Sarah D, Mishanina Tatiana V, Hong Mei

机构信息

Department of Chemistry, Iowa State University, Ames, IA 50011, USA.

出版信息

J Mol Biol. 2009 Jan 30;385(4):1127-41. doi: 10.1016/j.jmb.2008.11.022. Epub 2008 Nov 24.

Abstract

The M2 proton channel of influenza A is the target of the antiviral drugs amantadine and rimantadine, whose effectiveness has been abolished by a single-site mutation of Ser31 to Asn in the transmembrane domain of the protein. Recent high-resolution structures of the M2 transmembrane domain obtained from detergent-solubilized protein in solution and crystal environments gave conflicting drug binding sites. We present magic-angle-spinning solid-state NMR results of Ser31 and a number of other residues in the M2 transmembrane peptide (M2TMP) bound to lipid bilayers. Comparison of the spectra of the membrane-bound apo and complexed M2TMP indicates that Ser31 is the site of the largest chemical shift perturbation by amantadine. The chemical shift constraints lead to a monomer structure with a small kink of the helical axis at Gly34. A tetramer model is then constructed using the helix tilt angle and several interhelical distances previously measured on unoriented bilayer samples. This tetramer model differs from the solution and crystal structures in terms of the openness of the N-terminus of the channel, the constriction at Ser31, and the side-chain conformations of Trp41, a residue important for channel gating. Moreover, the tetramer model suggests that Ser31 may interact with amantadine amine via hydrogen bonding. While the apo and drug-bound M2TMP have similar average structures, the complexed peptide has much narrower linewidths at physiological temperature, indicating drug-induced changes of the protein dynamics in the membrane. Further, at low temperature, several residues show narrower lines in the complexed peptide than the apo peptide, indicating that amantadine binding reduces the conformational heterogeneity of specific residues. The differences of the current solid-state NMR structure of the bilayer-bound M2TMP from the detergent-based M2 structures suggest that the M2 conformation is sensitive to the environment, and care must be taken when interpreting structural findings from non-bilayer samples.

摘要

甲型流感病毒的M2质子通道是抗病毒药物金刚烷胺和金刚乙胺的作用靶点,而该蛋白跨膜结构域中Ser31突变为Asn的单点突变已使其失效。最近,通过溶液中去污剂增溶蛋白和晶体环境获得的M2跨膜结构域的高分辨率结构给出了相互矛盾的药物结合位点。我们展示了与脂质双层结合的M2跨膜肽(M2TMP)中Ser31和其他一些残基的魔角旋转固态核磁共振结果。膜结合的空载和复合M2TMP光谱的比较表明,Ser31是金刚烷胺引起化学位移扰动最大的位点。化学位移限制导致单体结构,其螺旋轴在Gly34处有一个小扭结。然后利用先前在未取向双层样品上测量的螺旋倾斜角和几个螺旋间距离构建四聚体模型。该四聚体模型在通道N端的开放性、Ser31处的收缩以及对通道门控很重要的Trp41的侧链构象方面与溶液和晶体结构不同。此外,四聚体模型表明Ser31可能通过氢键与金刚烷胺胺相互作用。虽然空载和药物结合的M2TMP具有相似的平均结构,但复合肽在生理温度下的线宽要窄得多,表明药物诱导了膜中蛋白质动力学的变化。此外,在低温下,复合肽中的几个残基比空载肽的线更窄,表明金刚烷胺结合降低了特定残基的构象异质性。目前双层结合的M2TMP的固态核磁共振结构与基于去污剂的M2结构的差异表明,M2构象对环境敏感,在解释非双层样品的结构发现时必须谨慎。

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