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首页> 外文期刊>Biochemistry >LIGAND GEOMETRY OF THE TERNARY COMPLEX OF 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE FROM ROTATIONAL-ECHO DOUBLE-RESONANCE NMR
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LIGAND GEOMETRY OF THE TERNARY COMPLEX OF 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE FROM ROTATIONAL-ECHO DOUBLE-RESONANCE NMR

机译：旋转-回波双共振NMR的5-烯丙基Shikimate-3-磷酸盐合成酶三元配合物的配体几何

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摘要

The 46-kDa enzyme 5-enolpyruvylshikimate-3-phosphate (EPSP) synthase catalyzes the condensation of shikimate 3-phosphate (S3P) and phosphoenolpyruvate (PEP) to form EPSP. The reaction is inhibited by N-(phosphonomethyl)glycine (Glp), which, in the presence of S3P, binds to EPSP synthase to form a stable ternary complex. As part of a solid-state NMR characterization of this structure, we have used dipolar recovery at the magic angle (DRAMA) and rotational-echo double resonance (REDOR) to determine intra- and interligand internuclear distances. DRAMA was used to determine the single P-31-P-31 distance, while REDOR was used to determine one P-31-N-15 distance and five P-31-C-13 distances. These experimental distances were used as restraints in molecular dynamics simulations of an S3P-Glp complex to examine the geometry of the two ligands relative to one another in the ternary complex. The simulations were compared to unrestrained simulations of the EPSP synthase tetrahedral intermediate and its phosphonate analog. The results suggest that Glp is unlikely to bind in the same fashion as PEP, a conclusion that is consistent with recent studies that have questioned the role of Glp as a transition-state or intermediate analog.
机译：46 kDa酶5-烯丙基丙酮酸shi草酸酯-3-磷酸酯（EPSP）合酶催化sh草酸酯3-磷酸酯（S3P）和磷酸烯醇丙酮酸酯（PEP）缩合形成EPSP。 N-（膦酰基甲基）甘氨酸（Glp）抑制了该反应，在S3P存在下，N-（膦酰基甲基）甘氨酸与EPSP合酶结合形成稳定的三元复合物。作为此结构的固态NMR表征的一部分，我们使用了魔角（DRAMA）和旋转回波双共振（REDOR）的偶极恢复来确定配体间和配体间的核距。 DRAMA用于确定单个P-31-P-31距离，而REDOR用于确定一个P-31-N-15距离和五个P-31-C-13距离。这些实验距离被用作S3P-Glp配合物分子动力学模拟的约束条件，以检查三元配合物中两个配体相对于彼此的几何形状。将模拟与EPSP合酶四面体中间体及其膦酸酯类似物的无限制模拟进行了比较。结果表明，Glp不太可能以与PEP相同的方式结合，这一结论与对Glp作为过渡态或中间类似物的作用提出质疑的最新研究一致。

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