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AlphaFold2 versus experimental structures: evaluation on G protein-coupled receptors

文献类型：期刊论文

作者He, Xin-heng4,5; You, Chong-zhao4,5; Jiang, Hua-liang2,3,4,5; Jiang, Yi2,4; Xu, H. Eric4,5; Cheng, Xi3,4,5
刊名ACTA PHARMACOLOGICA SINICA
出版日期2022-07-01
页码7
关键词G protein-coupled receptors AlphaFold2 protein structure prediction drug design structural biology
ISSN号1671-4083
DOI10.1038/s41401-022-00938-y
通讯作者Jiang, Yi(yijiang@simm.ac.cn) ; Xu, H. Eric(Eric.Xu@simm.ac.cn) ; Cheng, Xi(xicheng@simm.ac.cn)
英文摘要As important drug targets, G protein-coupled receptors (GPCRs) play pivotal roles in a wide range of physiological processes. Extensive efforts of structural biology have been made on the study of GPCRs. However, a large portion of GPCR structures remain unsolved due to structural instability. Recently, AlphaFold2 has been developed to predict structure models of many functionally important proteins including all members of the GPCR family. Herein we evaluated the accuracy of GPCR structure models predicted by AlphaFold2. We revealed that AlphaFold2 could capture the overall backbone features of the receptors. However, the predicted models and experimental structures were different in many aspects including the assembly of the extracellular and transmembrane domains, the shape of the ligand-binding pockets, and the conformation of the transducer-binding interfaces. These differences impeded the use of predicted structure models in the functional study and structure-based drug design of GPCRs, which required reliable high-resolution structural information.
WOS关键词DRUG DISCOVERY ; GPCR ; BINDING ; FAMILY
资助项目Lingang Laboratory[LG202102-01-01] ; Ministry of Science and Technology (China)[2018YFA0507002] ; Shanghai Municipal Science and Technology Major Project[2019SHZDZX02] ; CAS Strategic Priority Research Program[XDB37030103] ; National Natural Science Foundation of China[32130022] ; National Natural Science Foundation of China[32171187] ; National Natural Science Foundation of China[82121005] ; Shanghai Municipal Science and Technology Major Project
WOS研究方向Chemistry ; Pharmacology & Pharmacy
语种英语
WOS记录号WOS:000819686400001
出版者NATURE PUBL GROUP
源URL[http://119.78.100.183/handle/2S10ELR8/301717]  
专题新药研究国家重点实验室
通讯作者Jiang, Yi; Xu, H. Eric; Cheng, Xi
作者单位1.Lingang Lab, Shanghai 200031, Peoples R China
2.Hangzhou Inst Adv Study, Sch Pharmaceut Sci & Technol, Hangzhou 310024, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China
5.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 He, Xin-heng,You, Chong-zhao,Jiang, Hua-liang,et al. AlphaFold2 versus experimental structures: evaluation on G protein-coupled receptors[J]. ACTA PHARMACOLOGICA SINICA,2022:7.
APA He, Xin-heng,You, Chong-zhao,Jiang, Hua-liang,Jiang, Yi,Xu, H. Eric,&Cheng, Xi.(2022).AlphaFold2 versus experimental structures: evaluation on G protein-coupled receptors.ACTA PHARMACOLOGICA SINICA,7.
MLA He, Xin-heng,et al."AlphaFold2 versus experimental structures: evaluation on G protein-coupled receptors".ACTA PHARMACOLOGICA SINICA (2022):7.

入库方式： OAI收割

来源：上海药物研究所

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