Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
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DOI：
10.1038/s41467-023-40103-5
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发表时间：
2023-07-19
影响因子：
16.6
通讯作者：
He, Jian
中科院分区：
文献类型：
--
作者：
Liu, Bin;Wang, Weiwu;Qiu, Jiguo;Huang, Xing;Qiu, Shenshen;Bao, Yixuan;Xu, Siqiong;Ruan, Luyao;Ran, Tingting;He, Jian
SulE 是一种酯酶，可通过脱酯作用对多种磺酰脲类除草剂进行解毒，为去除环境磺酰脲类除草剂和开发耐除草剂作物提供了一种有吸引力的方法。在这里，我们确定了 SulE 的晶体结构和活性改进的突变体 P44R。结构分析表明，SulE 是一种二聚体，具有宽敞的结合袋，可容纳大的磺酰脲类底物。特别是，SulE 含有一个突出的 β 发夹，其盖环覆盖二聚体另一个亚基的活性位点。盖环参与底物识别和结合。 P44R突变改变了盖环的灵活性，导致磺酰脲杂环重新定位到相对稳定的构象，从而导致活性显着增加。我们的工作为深入了解SulE的分子机制提供了重要的见解，并为通过合理设计进一步提高各种磺酰脲类除草剂的酶活性奠定了坚实的基础。酯酶 SulE 可以解毒和水解多种磺酰脲类除草剂，在消除磺酰脲类除草剂的环境污染和改造耐除草剂作物的努力中越来越受到人们的关注。在这里，SulE 具有结构和机械特征。
SulE, an esterase, which detoxifies a variety of sulfonylurea herbicides through de-esterification, provides an attractive approach to remove environmental sulfonylurea herbicides and develop herbicide-tolerant crops. Here, we determined the crystal structures of SulE and an activity improved mutant P44R. Structural analysis revealed that SulE is a dimer with spacious binding pocket accommodating the large sulfonylureas substrate. Particularly, SulE contains a protruding β hairpin with a lid loop covering the active site of the other subunit of the dimer. The lid loop participates in substrate recognition and binding. P44R mutation altered the lid loop flexibility, resulting in the sulfonylurea heterocyclic ring repositioning to a relative stable conformation thus leading to dramatically increased activity. Our work provides important insights into the molecular mechanism of SulE, and establish a solid foundation for further improving the enzyme activity to various sulfonylurea herbicides through rational design. The esterase SulE, which detoxifies and hydrolyses a variety of sulfonylurea herbicides, is increasingly of interest in efforts to eliminate environmental contamination of sulfonylurea herbicides and engineer herbicide-tolerant crops. Here, the SulE is structurally and mechanistically characterised.
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影响因子：
5.9
作者：
Chen, Yebao;Wang, Yongjin;Xu, Yang;Sun, Jiaojiao;Yang, Liu;Feng, Chenhao;Wang, Jia;Zhou, Yang;Zhang, Zhi-Min;Wang, Yonghua
通讯作者：
Wang, Yonghua
影响因子：
1.7
作者：
KOTOULASYKA, E;ELEFTHEROHORINOS, IG;SFICAS, AG
通讯作者：
SFICAS, AG
商业 AHAS 抑制性除草剂是治疗人类真菌病原感染的有希望的先导药物
DOI：
10.1073/pnas.1809422115
发表时间：
2018-10-09
影响因子：
11.1
作者：
Garcia, Mario D.;Chua, Sheena M. H.;Guddat, Luke W.
通讯作者：
Guddat, Luke W.
DOI：
10.1107/s0907444904019158
发表时间：
2004-12-01
影响因子：
2.2
作者：
Emsley, P;Cowtan, K
通讯作者：
Cowtan, K
DOI：
10.1073/pnas.1616142114
发表时间：
2017-02-14
影响因子：
11.1
作者：
Garcia, Mario D.;Nouwens, Amanda;Guddat, Luke W.
通讯作者：
Guddat, Luke W.