TY - JOUR
T1 - Water-mediated forces between the nucleotide binding domains generate the power stroke in an ABC transporter
AU - Furukawa-Hagiya, Tomoka
AU - Yoshida, Norio
AU - Chiba, Shuntaro
AU - Hayashi, Tomohiko
AU - Furuta, Tadaomi
AU - Sohma, Yoshiro
AU - Sakurai, Minoru
N1 - Funding Information:
This work was supported in part by Grants-in-Aid for Scientific Research on Innovative Areas (Nos. 20118006 , 26104511 and 23118714 ) from the Ministry of Education, Culture, Sports, Science and Technology of Japan . N.Y. is grateful to financial support from the ministry (Nos. 23118719 , 25410021 , and 26104526 ), and the Strategic Programs for Innovative Research (SPIRE), the Computational Materials Science Initiative (CMSI), Japan .
Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.
PY - 2014/11/25
Y1 - 2014/11/25
N2 - ATP binding cassette proteins shuttle a variety of molecules across cell membranes. The substrate transportation process is initiated by the ATP-driven dimerization of nucleotide binding domains (NBDs). Here, the integral-equation theory of liquids was applied to simulated NBD structures to analyze their dimerization process from the viewpoint of thermodynamics and the water-mediated interaction between the NBDs. It was found that a long-range hydration force of enthalpic origin drives the two NBDs to approach from a large separation. In the subsequent step, the water-mediated attraction of entropic origin brings about a structural adjustment between the two NBDs and their tighter contact.
AB - ATP binding cassette proteins shuttle a variety of molecules across cell membranes. The substrate transportation process is initiated by the ATP-driven dimerization of nucleotide binding domains (NBDs). Here, the integral-equation theory of liquids was applied to simulated NBD structures to analyze their dimerization process from the viewpoint of thermodynamics and the water-mediated interaction between the NBDs. It was found that a long-range hydration force of enthalpic origin drives the two NBDs to approach from a large separation. In the subsequent step, the water-mediated attraction of entropic origin brings about a structural adjustment between the two NBDs and their tighter contact.
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U2 - 10.1016/j.cplett.2014.10.038
DO - 10.1016/j.cplett.2014.10.038
M3 - Article
AN - SCOPUS:84908409515
SN - 0009-2614
VL - 616-617
SP - 165
EP - 170
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -