Table 3 Lipophilic indexes of AP in the Loose protomer of AcrB and AcrD.

From: Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters

System

LI

Pre-MD

MD clusters

AcrB

7.2

7.0 ± 1.0

AcrD

1.2

1.6 ± 0.6

  1. For AcrB, the pre-MD structure corresponds to the crystal structure identified by PDB code 4DX516 while for AcrD it is the final optimized homology model used as starting configuration for MD simulations.
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