Molecular dynamics simulations of evolved collective motions of atoms in the myosin motor domain upon perturbation of the ATPase pocket

2005 ◽  
Vol 115 (1) ◽  
pp. 77-85 ◽  
Author(s):  
Tatsuyuki Kawakubo ◽  
Okimasa Okada ◽  
Tomoyuki Minami
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Motor Domain ◽  
Myosin Motor ◽  
Myosin Motor Domain ◽  
Collective Motions ◽  
Dynamics Simulations

scholarly journals Phosphorylation regulates auto-inhibition of kinesin KIF3A

2018 ◽  
Author(s):  
Kunning Chen ◽  
Wuan-Geok Saw ◽  
Dilraj Lama ◽  
Chandra Verma ◽  
Gerhard Grüber ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Atpase Activity ◽  
Molecular Dynamics Simulations ◽  
Aspartic Acid ◽  
Conformational Changes ◽  
Molecular Motors ◽  
Motor Domain ◽  
Tail Domain ◽  
Hydrophobic Pocket ◽  
Dynamics Simulations

ABSTRACTKinesin are molecular motors that move along the microtubules. They function to transport cargoes, vesicles and organelles to designated locations in the cells. KIF3A belongs to the Kinesin-2 family and forms a heterotrimeric complex with KIF3B and KAP3. We have earlier shown that the cargo trafficking activity of KIF3 motor can be regulated by CaMKII kinase and POPX2 phosphatase. In this study, we elucidated the mechanism of KIF3A regulation. We find that KIF3A adopts an auto-inhibited state through the interaction between the motor and tail domains. The motor-tail interaction also hinders the ATPase activity of the motor domain. We show that the phosphorylation status of serine-689/690 (mouse/human) at the C-terminal region of KIF3A is crucial for the motor-tail interaction. The motor domain does not interact well with the tail domain when serine-689 is phosphorylated by CaMKII or mutated to aspartic acid to mimic phosphorylation. Molecular dynamics simulations suggest that the non-phosphorylated tail domain folds into the hydrophobic pocket formed by the motor dimers. Phosphorylation of serine-689 results in conformational changes that leads to the relieve of auto-inhibition.

scholarly journals Molecular Dynamics Simulations of Dynein Motor Domain in Explicit Water

2014 ◽  
Vol 106 (2) ◽  
pp. 664a ◽  
Author(s):  
Narutoshi Kamiya ◽  
Tadaaki Mashimo ◽  
Yu Takano ◽  
Takahide Kon ◽  
Genji Kurisu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Motor Domain ◽  
Dynein Motor ◽  
Dynamics Simulations ◽  
Explicit Water

scholarly journals Elastic Property of Dynein Motor Domain Obtained from All-Atom Molecular Dynamics Simulations in Explicit Water

2015 ◽  
Vol 108 (2) ◽  
pp. 466a
Author(s):  
Narutoshi Kamiya ◽  
Tadaaki Mashimo ◽  
Yu Takano ◽  
Takahide Kon ◽  
Genji Kurisu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Elastic Property ◽  
Molecular Dynamics Simulations ◽  
Motor Domain ◽  
Dynein Motor ◽  
Dynamics Simulations ◽  
Explicit Water

scholarly journals Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations

2016 ◽  
Vol 29 (8) ◽  
pp. 317-325 ◽  
Author(s):  
Narutoshi Kamiya ◽  
Tadaaki Mashimo ◽  
Yu Takano ◽  
Takahide Kon ◽  
Genji Kurisu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Elastic Properties ◽  
Motor Domain ◽  
Dynein Motor ◽  
Dynamics Simulations
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