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题名: Insights into conformational regulation of PfMATE transporter from Pyrococcus furiosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study
作者: Jin, XJ; Shao, YH; Bai, QF; Xue, WW; Liu, HX; Yao, XJ(姚小军)
收录类别: SCIE ; PubMed ; MEDLINE ; BIOSIS
出版日期: 2016-06
刊名: BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
卷号: 1860, 期号:6, 页码:1173-1180
出版者: ELSEVIER
出版地: AMSTERDAM
英文摘要: Background: Multidrug and toxic compound extrusion (MATE) family transporters induce multiple-drug resistance (MDR) of bacterial pathogens and cancer cells, thus causing critical reductions in the therapeutic efficacies of antibiotics and anti-cancer drugs. Unfortunately, to date, the details and intrinsic reason about conformational regulation mechanism of MATE transporters remain elusive. Method: In this work, molecular dynamics (MD) simulations were conducted to explore the conformational regulation mechanism of PfMATE transporter from Pyrococcus furiosus based on different protonation state of Asp41. Two (MD) simulation systems were investigated: a system with protonation of Asp41 and a system without protonation of Asp41, which were named by D184(H)D41(H) system and D184(H) system, respectively. Results and conclusions: Firstly, MD simulation results indicate that conformational changes mainly happen in extracellular regions of PfMATE protein. Further analysis reveals that PfMATE protein experiences different motion mode and forms different conformation based on different protonation state of Asp41. In the D184(H)D41(H) system, PfMATE experiences an opening motion and forms a more outward-open conformation. As for the D184(H) system, the protein has an anticlockwise rotational motion with the channel axis of protein and the more outward-open conformation does not appear. It can be inferred that protonation of Asp41 is essential for conformational regulation of PfMATE during transporting substrates. General significance: These findings provide intrinsic information for understanding the conformational regulation mechanism of PfMATE and will be very meaningful to explore the MDR mechanism of PfMATE further. (C) 2016 Elsevier B.V. All rights reserved.
关键词: Multiple-drug resistance ; PfMATE transporters ; Molecular dynamics simulation ; Protonation ; Conformational change
作者部门: [Jin, Xiaojie ; Shao, Yonghua ; Bai, Qifeng ; Xue, Weiwei ; Yao, Xiaojun] Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China ; [Liu, Huanxiang] Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China ; [Yao, Xiaojun] Lanzhou Univ, Key Lab Preclin Study New Drugs Gansu Prov, Lanzhou 730000, Peoples R China
通讯作者: Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
学科分类: Biochemistry & Molecular Biology; Biophysics
文章类型: Article
所属项目编号: National Natural Science Foundation of China [21475054] ; Fundamental Research Funds for the Central Universities [lzujbky-2014-191] ; program for Changjiang Scholars and Innovative Research Team in University [PCSIRT: IRT1137]
所属项目名称: 国家自然科学基金项目 ; 长江学者和创新团队发展计划 ; 中央高校基本科研业务费专项资金
项目资助者: NSFC ; MOE ; LZU
语种: 英语
DOI: 10.1016/j.bbagen.2016.02.007
ISSN号: 0304-4165
WOS记录号: WOS:000375165300013
PM记录号: 26879959
BIOSIS记录号: BCI:BCI201600468391
IR记录号: WOS:000375165300013
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180459
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Jin, XJ,Shao, YH,Bai, QF,et al. Insights into conformational regulation of PfMATE transporter from Pyrococcus furiosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study[J]. BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS,2016,1860(6):1173-1180.
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