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首页> 外文期刊>Journal of Molecular Biology >High-resolution structure of the nitrile reductase QueF combined with molecular simulations provide insight into enzyme mechanism.
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High-resolution structure of the nitrile reductase QueF combined with molecular simulations provide insight into enzyme mechanism.

机译：腈还原酶QueF的高分辨率结构与分子模拟相结合，可深入了解酶的机理。

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摘要

Here, we report the 1.53-A crystal structure of the enzyme 7-cyano-7-deazaguanine reductase (QueF) from Vibrio cholerae, which is responsible for the complete reduction of a nitrile (CN) bond to a primary amine (H(2)C-NH(2)). At present, this is the only example of a biological pathway that includes reduction of a nitrile bond, establishing QueF as particularly noteworthy. The structure of the QueF monomer resembles two connected ferrodoxin-like domains that assemble into dimers. Ligands identified in the crystal structure suggest the likely binding conformation of the native substrates NADPH and 7-cyano-7-deazaguanine. We also report on a series of numerical simulations that have shed light on the mechanism by which this enzyme affects the transfer of four protons (and electrons) to the 7-cyano-7-deazaguanine substrate. In particular, the simulations suggest that the initial step of the catalytic process is the formation of a covalent adduct with the residue Cys194, in agreement with previous studies. The crystal structure also suggests that two conserved residues (His233 and Asp102) play an important role in the delivery of a fourth proton to the substrate.
机译：在这里，我们报告了霍乱弧菌7-cyano-7-脱氮鸟嘌呤还原酶（QueF）的1.53-A晶体结构，该结构负责将腈（CN）键完全还原成伯胺（H（2 C-NH（2））。目前，这是包括减少腈键，建立QueF特别值得注意的生物途径的唯一例子。 QueF单体的结构类似于两个连接成二聚体的铁氧还蛋白样结构域。在晶体结构中鉴定的配体表明天然底物NADPH和7-氰基-7-脱氮鸟嘌呤的可能的结合构象。我们还报告了一系列数值模拟，阐明了这种酶影响四个质子（和电子）转移到7-氰基-7-脱氮鸟嘌呤底物的机理。特别地，模拟表明催化过程的初始步骤是与残基Cys194形成共价加合物，这与先前的研究一致。晶体结构还表明，两个保守残基（His233和Asp102）在第四个质子传递至底物中起着重要作用。

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