Department of Physiology, College of Medicine, University of Tennessee Health Science Center, Memphis, Tennessee 38163.
Department of Chemistry, Computational Research on Materials Institute, University of Memphis, Memphis, Tennessee 38152.
J Biol Chem. 2011 Sep 2;286(35):30513-30525. doi: 10.1074/jbc.M111.263442. Epub 2011 Jun 30.
FTY720 phosphate (FTY720P) is a high potency agonist for all the endothelial differentiation gene family sphingosine 1-phosphate (S1P) receptors except S1P receptor subtype 2 (S1P(2)). To map the distinguishing features of S1P(2) ligand recognition, we applied a computational modeling-guided mutagenesis strategy that was based on the high degree of sequence homology between S1P(1) and S1P(2). S1P(2) point mutants of the ligand-binding pocket were characterized. The head group-interacting residues Arg3.28, Glu3.29, and Lys7.34 were essential for activation. Mutation of residues Ala3.32, Leu3.36, Val5.41, Phe6.44, Trp6.48, Ser7.42, and Ser7.46, predicted to interact with the S1P hydrophobic tail, impaired activation by S1P. Replacing individual or multiple residues in the ligand-binding pocket of S1P(2) with S1P(1) sequence did not impart activation by FTY720P. Chimeric S1P(1)/S1P(2) receptors were generated and characterized for activation by S1P or FTY720P. The S1P(2) chimera with S1P(1) sequence from the N terminus to transmembrane domain 2 (TM2) was activated by FTY720P, and the S1P(2)(IC1-TM2)(S1P1) domain insertion chimera showed S1P(1)-like activation. Twelve residues in this domain, distributed in four motifs a-d, differ between S1P(1) and S1P(2). Insertion of (78)RPMYY in motif b alone or simultaneous swapping of five other residues in motifs c and d from S1P(1) into S1P(2) introduced FTY720P responsiveness. Molecular dynamics calculations indicate that FTY720P binding selectivity is a function of the entropic contribution to the binding free energy rather than enthalpic contributions and that preferred agonists retain substantial flexibility when bound. After exposure to FTY720P, the S1P(2)(IC1-TM2)(S1P1) receptor recycled to the plasma membrane, indicating that additional structural elements are required for the selective degradative trafficking of S1P(1).
FTY720 磷酸盐(FTY720P)是所有内皮分化基因家族鞘氨醇 1-磷酸(S1P)受体的高活性激动剂,除了 S1P 受体亚型 2(S1P(2))。为了绘制 S1P(2)配体识别的区别特征,我们应用了一种基于 S1P(1)和 S1P(2)之间高度序列同源性的计算建模指导的诱变策略。对配体结合口袋的 S1P(2)点突变体进行了表征。头部相互作用残基 Arg3.28、Glu3.29 和 Lys7.34 对于激活是必需的。预测与 S1P 疏水性尾部相互作用的残基 Ala3.32、Leu3.36、Val5.41、Phe6.44、Trp6.48、Ser7.42 和 Ser7.46 的突变损害了 S1P 的激活。用 S1P(1)序列替换 S1P(2)配体结合口袋中的单个或多个残基,不会赋予 FTY720P 的激活。生成并表征了嵌合 S1P(1)/S1P(2)受体,以研究 S1P 或 FTY720P 的激活。从 N 末端到跨膜域 2(TM2)的 S1P(1)序列的 S1P(2)嵌合体被 FTY720P 激活,并且 S1P(2)(IC1-TM2)(S1P1)结构域插入嵌合体显示出 S1P(1)样激活。该结构域中的 12 个残基,分布在四个基序 a-d 中,在 S1P(1)和 S1P(2)之间存在差异。仅基序 b 中的(78)RPMYY 插入或同时从 S1P(1)交换基序 c 和 d 中的五个其他残基到 S1P(2)中,引入了 FTY720P 反应性。分子动力学计算表明,FTY720P 结合选择性是结合自由能的熵贡献的函数,而不是焓贡献,并且当结合时,优选的激动剂保持相当大的灵活性。暴露于 FTY720P 后,S1P(2)(IC1-TM2)(S1P1)受体再循环到质膜,表明选择性降解贩运 S1P(1)需要额外的结构元件。