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Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme

机译：关于IspH酶促进类异戊二烯生物合成的还原性脱羟基途径的机理研究

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摘要

Here, we report an integrated quantum mechanics/molecular mechanics (QM/MM) study of the bio-organometallic reaction pathway of the 2H(+)/2e(-) reduction of (E)-4-hydroxy-3-methylbut-2-enyl pyrophosphate (HMBPP) into the so called universal terpenoid precursors isopentenyl pyrophosphate (IPP) and dimethylallyl pyrophosphate (DMAPP), promoted by the IspH enzyme. Our results support the viability of the bio-organometallic pathway through rotation of the OH group of HMBPP away from the [Fe4S4] cluster at the core of the catalytic site, to become engaged in a H-bond with Glu126. This rotation is synchronous with pi-coordination of the C2=C3 double bond of HMBPP to the apical Fe atom of the [Fe4S4] cluster. Dehydroxylation of HMBPP is triggered by a proton transfer from Glu126 to the OH group of HMBPP. The reaction pathway is completed by competitive proton transfer from the terminal phosphate group to the C2 or C4 atom of HMBPP.
机译：在这里，我们报告的（E）-4-羟基-3-甲基丁2H（+）/ 2e（-）还原的生物有机金属反应途径的综合量子力学/分子力学（QM / MM）研究烯基焦磷酸酯（HMBPP）转变为由IspH酶促进的所谓通用萜烯前体异戊烯基焦磷酸酯（IPP）和二甲基烯丙基焦磷酸酯（DMAPP）。我们的结果支持通过HMBPP的OH基团旋转远离催化位点核心[Fe4S4]团簇，使其与Glu126形成H键的生物有机金属途径的可行性。该旋转与HMBPP的C2 = C3双键与[Fe4S4]簇的顶部Fe原子的π配位同步。 HMBPP的脱羟基反应是由质子从Glu126转移到HMBPP的OH基团引发的。通过竞争性质子从末端磷酸基团转移到HMBPP的C2或C4原子来完成反应路径。

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