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Investigation of the structural and dynamic basis of kinesin dissociation from microtubule by atomistic molecular dynamics simulations |
| Jian-Gang Wang(王建港)1,2, Xiao-Xuan Shi(史晓璇)1,2, Yu-Ru Liu(刘玉如)2, Peng-Ye Wang(王鹏业)2, Hong Chen(陈洪)1,†, and Ping Xie(谢平)2,‡ |
1 School of Material Science and Engineering, Central South University of Forestry and Technology, Changsha 410004, China;
2 Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract Kinesin is a molecular motor that can step processively on microtubules via the hydrolysis of ATP molecules. An important factor characterizing the processivity of the kinesin motor is its dissociation from the microtubule. Here, using all-atom molecular dynamics simulations, we studied the dissociation process of the kinesin head in weak-microtubule-binding or ADP state from tubulin on the basis of the available high-resolution structural data for the head and tubulin. By analyzing the simulated snapshots of the structure of the head-tubulin complex we provided detailed structural and dynamic information for the dissociation process. We found that the dissociation of the head along different directions relative to the tubulin exhibits very different dynamic behaviors. Moreover, the potential forms or energy landscapes of the interaction between the head and tubulin along different directions were determined. The studies have important implications for the detailed molecular mechanism of the dissociation of the kinesin motor and thus are critical to the mechanism of its processivity.
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Received: 07 January 2022
Revised: 20 February 2022
Accepted manuscript online:
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PACS:
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87.16.Nn
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(Motor proteins (myosin, kinesin dynein))
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87.15.rs
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(Dissociation)
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87.10.Tf
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(Molecular dynamics simulation)
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Corresponding Authors:
Hong Chen,E-mail:hchen2017@163.com;Ping Xie,E-mail:pxie@aphy.iphy.ac.cn
E-mail: hchen2017@163.com;pxie@aphy.iphy.ac.cn
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| About author: 2022-3-2 |
Cite this article:
Jian-Gang Wang(王建港), Xiao-Xuan Shi(史晓璇), Yu-Ru Liu(刘玉如), Peng-Ye Wang(王鹏业),Hong Chen(陈洪), and Ping Xie(谢平) Investigation of the structural and dynamic basis of kinesin dissociation from microtubule by atomistic molecular dynamics simulations 2022 Chin. Phys. B 31 058702
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