Structural dynamics of ABC transporters: molecular simulation studies.
Biochem Soc Trans
; 49(1): 405-414, 2021 02 26.
Article
en En
| MEDLINE
| ID: mdl-33634827
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.
Palabras clave
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Transportadoras de Casetes de Unión a ATP
/
Simulación de Dinámica Molecular
Límite:
Animals
/
Humans
Idioma:
En
Revista:
Biochem Soc Trans
Año:
2021
Tipo del documento:
Article
País de afiliación:
Japón