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首页> 外文期刊>Journal of Molecular Biology >Crystal structure of gamma-hexachlorocyclohexane Dehydrochlorinase LinA from Sphingobium japonicum UT26.
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Crystal structure of gamma-hexachlorocyclohexane Dehydrochlorinase LinA from Sphingobium japonicum UT26.

机译：来自日本鞘氨醇单胞菌UT26的γ-六氯环己烷脱盐酸酶LinA的晶体结构。

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摘要

LinA from Sphingobium japonicum UT26 catalyzes two steps of dehydrochlorination from gamma hexachlorocyclohexane (HCH) to 1,3,4,6-tetrachloro-1,4-cyclohexadiene via gamma-pentachlorocyclohexene. We determined the crystal structure of LinA at 2.25 A by single anomalous dispersion. LinA exists as a homotrimer, and each protomer forms a cone-shaped alpha+beta barrel fold. The C-terminal region of LinA is extended to the neighboring subunit, unlike that of scytalone dehydratase from Magnaporthe grisea, which is one of the most structurally similar proteins identified by the DALI server. The structure we obtained in this study is in open form, in which gamma-HCH can enter the active site. There is a hydrophobic cavity inside the barrel fold, and the active site is largely surrounded by the side chains of K20, L21, V24, D25, W42, L64, F68, C71, H73, V94, L96, I109, F113, and R129. H73 was considered to function as a base that abstracts the proton of gamma-HCH through its interaction with D25. Docking simulations with gamma-HCH and gamma-pentachlorocyclohexene suggest that 11 residues (K20, I44, L64, V94, L96, I109, A111, F113, A131, C132, and T133) are involved in the binding of these compounds and support the degradation mechanism.
机译：来自日本鞘氨醇单胞菌UT26的LinA催化了从γ六氯环己烷（HCH）经由γ-五氯环己烯脱氯化氢为1,3,4,6-四氯-1,4-环己二烯的两个步骤。我们通过单一异常分散确定了2.25 A时LinA的晶体结构。 LinA以同源三聚体的形式存在，并且每个protomer形成一个锥形的α+β桶形折叠。 LinA的C端区域扩展到相邻的亚基，这与稻瘟病菌的大麦醇酸脱水酶不同，后者是DALI服务器鉴定的结构最相似的蛋白质之一。我们在这项研究中获得的结构为开放形式，其中丙型六氯环己烷可以进入活性位点。桶状褶皱内部有一个疏水腔，活性位点被K20，L21，V24，D25，W42，L64，F68，C71，H73，V94，L96，I109，F113和R129的侧链包围。 H73被认为是通过与D25相互作用抽象出丙型六氯环己烷质子的基础。 γ-六氯环己烷和γ-五氯环己烯的对接模拟表明，11个残基（K20，I44，L64，V94，L96，I109，A111，F113，A131，C132和T133）参与这些化合物的结合并支持降解机制。

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