Active extrusion of drugs through efflux pumps constitutes one of the main mechanisms of multidrug resistance in bacteria. Structure-function relationship in MexB from P. Aeruginosa was here investigated by computational studies.
We find that recognition and binding of the substrates is controlled by the residual hydration in the cavity rather than formation of stable contacts between protein and ligand.

This work was carried out in the group of Prof. Michele Cascella.

References:

• F. Collu, A. V. Vargiu, J. Dreier, M. Cascella, P. Ruggerone;
  "Recognition of Imipenem and Meropenem by the RND-Transporter MexB Studied by Computer Simulations"
  J. Am. Chem. Soc., 134, 19146-19158, (2012); doi:10.1021/ja307803m.