The biological activities of living organisms involve various inputs and outputs. The ATP-driven substances (biomolecules) responsible for these kinds of activities through membrane (i.e. uptake and efflux of substrates) include ATP-binding cassette (ABC) transporters, some of which play important roles in multidrug resistance. The basic architecture of ABC transporters comprises transmembrane domains (TMDs) and nucleotide-binding domains (NBDs). The functional dynamics (substrate transport) of ABC transporters are realized by concerted motions, such as NBD dimerization, mechanical transmission via coupling helices (CHs), and the translocation of substrates through TMDs, which are induced by the binding and/or hydrolysis of ATP molecules and substrates. In this mini-review, we briefly discuss recent progresses in the structural dynamics as revealed by molecular simulation studies at all-atom (AA), coarse-grained (CG), and quantum mechanics/molecular mechanics (QM/MM) levels.
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February 2021
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On the implications of the copper co-factor in lytic polysaccharide monooxygenase. A brief overview of structure, oxygen activation and application as bioindustrial process tools for decomposition of lignocellulose. Further information can be found in the review by Ipsen and colleagues (pages 531–540). Image provided by Katja Johansen.
Review Article|
February 26 2021
Structural dynamics of ABC transporters: molecular simulation studies
Tadaomi Furuta
School of Life Science and Technology, Tokyo Institute of Technology, B-62 4259, Nagatsuta-cho, Midori-ku, Yokohama 226-8501, Japan
Correspondence: Tadaomi Furuta (furuta@bio.titech.ac.jp)
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Publisher: Portland Press Ltd
Received:
November 20 2020
Revision Received:
February 02 2021
Accepted:
February 03 2021
Online ISSN: 1470-8752
Print ISSN: 0300-5127
© 2021 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society
2021
Biochem Soc Trans (2021) 49 (1): 405–414.
Article history
Received:
November 20 2020
Revision Received:
February 02 2021
Accepted:
February 03 2021
Citation
Tadaomi Furuta; Structural dynamics of ABC transporters: molecular simulation studies. Biochem Soc Trans 26 February 2021; 49 (1): 405–414. doi: https://doi.org/10.1042/BST20200710
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