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Liu, Shu-Xia; Lu, Gang1; Zhang, Hui; Geng, Yi-Zhao; Jix, Qing2,3
Origin of the Surprising Mechanical Stability of Kinesin's Neck Coiled Coil
Source PublicationJOURNAL OF CHEMICAL THEORY AND COMPUTATION
Language英语
AbstractKinesin-1 is a motor protein moving along a microtubule with its two identical motor heads dimerized by two neck linkers and a coiled-coil stalk. When both motor heads bind the microtubule, an internal strain is built up between the two heads, which is indispensable to ensure proper coordination of the two motor heads during kinesin-1's mechanochemical cycle. The internal strain forms a tensile force along the neck linker that tends to unwind the neck coiled coil (NCC). Experiments showed that the kinesin-1's NCC has a high antiunwinding ability compared with conventional coiled coils, which was mainly attributed to the enhanced hydrophobic pressure arising from the unconventional sequence of kinesin-1's NCC. However, hydrophobic pressure cannot provide the shearing force which is needed to balance the tensile force on the interface between two helices. To find out the true origin of the mechanical stability of kinesin-1's NCC, we perform a novel and detailed mechanical analysis for the system based on molecular dynamics simulation at an atomic level. We find that the needed shearing force is provided by a buckle structure formed by two tyrosines which form effective steric hindrance in the presence of tensile forces. The tensile force is balanced by the tensile direction component of the contact force between the two tyrosines which forms the shearing force. The hydrophobic pressure balances the other component of the contact force perpendicular to the tensile direction. The antiunwinding strength of NCC is defined by the maximum shearing force, which is finally determined by the hydrophobic pressure. Kinesin-1 uses residues with plane side chains, tryptophans and tyrosines, to form the hydrophobic center and to shorten the interhelix distance so that a high antiunwinding strength is obtained. The special design of NCC ensures exquisite cooperation of steric hindrance and hydrophobic pressure that results in the surprising mechanical stability of NCC.
2021
ISSN1549-9618
Volume17Issue:2Pages:1017-1029
Cooperation Status国内
Subject AreaChemistry ; Physics
MOST Discipline CatalogueChemistry, Physical ; Physics, Atomic, Molecular & Chemical
DOI10.1021/acs.jctc.0c00566
Indexed BySCIE
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/27429
CollectionSCI期刊论文
Affiliation1.Hebei Univ Technol, Inst Biophys, Tianjin 300401, Peoples R China
2.North China Elect Power Univ, Math & Phys Sci Sch, Baoding 071003, Peoples R China
3.Hebei Univ Technol, Sch Sci, Tianjin 300401, Peoples R China
4.Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Liu, Shu-Xia,Lu, Gang,Zhang, Hui,et al. Origin of the Surprising Mechanical Stability of Kinesin's Neck Coiled Coil[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2021,17(2):1017-1029.
APA Liu, Shu-Xia,Lu, Gang,Zhang, Hui,Geng, Yi-Zhao,&Jix, Qing.(2021).Origin of the Surprising Mechanical Stability of Kinesin's Neck Coiled Coil.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,17(2),1017-1029.
MLA Liu, Shu-Xia,et al."Origin of the Surprising Mechanical Stability of Kinesin's Neck Coiled Coil".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17.2(2021):1017-1029.
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