Mechanistic insight into the synthesis of fucooligosaccharides by α-L-fucosidase from Thermotoga maritima belonging to the GH29 family: in silico study
Mechanistic insight into the synthesis of fucooligosaccharides by α-L-fucosidase from Thermotoga maritima belonging to the GH29 family: in silico study
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GH29 家族海栖热袍菌中的 α-L-岩藻糖苷酶合成岩藻低聚糖的机制研究：计算机研究
DOI：
10.1007/s11756-022-01296-0
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发表时间：
2022
期刊：
影响因子：
1.5
通讯作者：
A. Cruz
中科院分区：
文献类型：
--
作者：
Mauricio E. Pavón;C. Jiménez;F. Guzmán;S. Alatorre;L. González;M. García‐Garibay;L. Gómez‐Ruiz;G. Rodríguez;A. Cruz
近年来，人们对母乳低聚糖的合成，特别是岩藻低聚糖的合成进行了研究。这些低聚糖在其他功能中为新生儿提供防止胃肠道疾病的保护。据报道，GH29家族的海洋热藻α-L-聚焦酶通过反式聚焦反应产生岩藻低聚糖。然而，受体和供体底物之间的相互作用，以及酶的研究很少。因此，考虑到岩藻低聚糖的重要性，本研究提出了一种以海藻α-L-聚焦酶、乳糖为受体底物、p NP-聚焦为聚焦基供体的理论合成路线。利用蛋白质数据库中α-L-聚焦酶的晶体结构进行分子对接研究。通过模拟海洋T. focusidase的理论合成，观察到乳糖与该酶在活性位点以外的区域相互作用。然而，当病灶处于形成酶-底物复合物的位置时，它正在接近活性位点。这一发现可以解释当聚焦基受体底物的比例相对于供体底物的比例增加时，文献中记录的反式聚焦化产率。
In recent years, the synthesis of human milk oligosaccharides, particularly fucooligosaccharides, has been investigated. These oligosaccharides provide protection against gastrointestinal diseases for newborns, among other functionalities. α-L-fucosidase from Thermotoga maritima of GH29 family has been reported to produce fucooligosaccharides by means of a transfucosylation reaction. However, the interaction between acceptor and donor substrates, and the enzyme has been little studied. For that reason, and due to the importance of fucooligosaccharides, the present study proposes a theoretical synthesis route employing α-L-fucosidase from T. maritima, lactose as acceptor substrate and p NP-fucose as fucosyl donor. A molecular docking study was carried out using crystallographic structure of α-L-fucosidase from Protein Data Bank. By simulating the theoretical synthesis with T. maritima fucosidase, it was observed that lactose interacts with the enzyme in regions other than the active site. However, it is approaching the active site when the fucose is in the position to form the enzyme-substrate complex. This finding may explain the transfucosylation yield documented in the literature when the proportion of fucosyl acceptor substrate increases concerning that of the donor substrate.
影响因子：
7.1
作者：
Lagstrom, Hanna;Rautava, Samuli;Bode, Lars
通讯作者：
Bode, Lars