Issue 13, 2013

Properties of water in the region between a tubulin dimer and a single motor head of kinesin

Abstract

A kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin dimer. Using the molecular dynamics method, we found that these properties are different from the ones of bulk water. The changes in structure and dynamics are visible for water beyond the first solvation layers, even for the longest analyzed distance between proteins equal to 2.0 nm. However, these changes are not always enhanced compared to the situation when only one protein surface is present. One factor that distinguishes the investigated situation from the one with a single protein is the presence of an additional electric field originating from the second protein. The tendency of vectors of dipole moments of water molecules between the proteins to follow the vectors of electric field generated by the proteins causes a distortion of the water–water hydrogen bond network. It has been shown that this distortion affects the properties of water in this region: it induces structural changes in solvation water, and leads to increased water density and increased stiffness of the water structure.

Graphical abstract: Properties of water in the region between a tubulin dimer and a single motor head of kinesin

Supplementary files

Article information

Article type
Paper
Submitted
30 Oct 2012
Accepted
01 Feb 2013
First published
01 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 4527-4537

Properties of water in the region between a tubulin dimer and a single motor head of kinesin

A. Kuffel and J. Zielkiewicz, Phys. Chem. Chem. Phys., 2013, 15, 4527 DOI: 10.1039/C3CP43828G

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