Drug export and allosteric coupling in a multidrug transporter revealed by molecular simulations

@inproceedings{Yao2010DrugEA,
  title={Drug export and allosteric coupling in a multidrug transporter revealed by molecular simulations},
  author={Xin-Qiu Yao and Hiroo Kenzaki and Satoshi Murakami and Shoji Takada},
  booktitle={Nature communications},
  year={2010}
}
Multidrug resistance is a serious problem in current chemotherapy. The efflux system largely responsible for resistance in Escherichia coli contains the drug transporter, AcrB. The structures of AcrB were solved in 2002 as the symmetric homo-trimer, and then in 2006 as the asymmetric homo-trimer. The latter suggested a functionally rotating mechanism. Here, by molecular simulations of the AcrB porter domain, we uncovered allosteric coupling and the drug export mechanism in the AcrB trimer… CONTINUE READING

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