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题名: Computational Study of the Binding Mechanism of Actin-Depolymerizing Factor 1 with Actin in Arabidopsis thaliana
作者: Du, J; Wang, X; Dong, CH; Yang, JM; Yao, XJ(姚小军)
收录类别: SCIE ; PubMed
出版日期: 2016-07-14
刊名: PLOS ONE
卷号: 11, 期号:7
出版者: PLOS
出版地: SAN FRANCISCO
英文摘要: Actin is a highly conserved protein. It plays important roles in cellular function and exists either in the monomeric (G-actin) or polymeric form (F-actin). Members of the actin-depolymerizing factor (ADF)/cofilin protein family bind to both G-actin and F-actin and play vital roles in actin dynamics by manipulating the rates of filament polymerization and depolymerization. It has been reported that the S6D and R98A/K100A mutants of actin-depolymerizing factor 1 (ADF1) in Arabidopsis thaliana decreased the binding affinity of ADF for the actin monomer. To investigate the binding mechanism and dynamic behavior of the ADF1-actin complex, we constructed a homology model of the AtADF1-actin complex based on the crystal structure of AtADF1 and the twinfilin C-terminal ADF-H domain in a complex with a mouse actin monomer. The model was then refined for subsequent molecular dynamics simulations. Increased binding energy of the mutated system was observed using the Molecular Mechanics Generalized Born Surface Area and Poisson-Boltzmann Surface Area (MM-GB/PBSA) methods. To determine the residues that make decisive contributions to the ADF1 actin-binding affinity, per-residue decomposition and computational alanine scanning analyses were performed, which provided more detailed information on the binding mechanism. Root-mean-square fluctuation and principal component analyses confirmed that the S6D and R98A/K100A mutants induced an increased conformational flexibility. The comprehensive molecular insight gained from this study is of great importance for understanding the binding mechanism of ADF1 and G-actin.
作者部门: [Du, Juan ; Wang, Xue ; Dong, Chun-Hai ; Yang, Jian Ming] Qingdao Agr Univ, Coll Life Sci, Key Lab Plant Biotechnol Shandong Prov, Qingdao, Peoples R China ; [Yao, Xiao Jun] Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou, Peoples R China
通讯作者: Du, J (reprint author), Qingdao Agr Univ, Coll Life Sci, Key Lab Plant Biotechnol Shandong Prov, Qingdao, Peoples R China.
学科分类: Science & Technology - Other Topics
文章类型: Article
所属项目编号: National Natural Science Foundation of China [31300599, 31571389, 21572242] ; Talents of High Level Scientific Research Foundation of Qingdao Agricultural University [6631113318, 6631113326]
所属项目名称: 国家自然科学基金项目
项目资助者: NSFC
语种: 英语
DOI: 10.1371/journal.pone.0159053
ISSN号: 1932-6203
WOS记录号: WOS:000379579500065
PM记录号: 27414648
IR记录号: WOS:000379579500065
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180499
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Du, J,Wang, X,Dong, CH,et al. Computational Study of the Binding Mechanism of Actin-Depolymerizing Factor 1 with Actin in Arabidopsis thaliana[J]. PLOS ONE,2016,11(7).
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