Fig 2.

Binding models of L-742,001 predicted by docking in inhibitor-free PA-Nter. (A and B) Clusterized binding poses obtained by docking L 742,001 into the published (14) structure of inhibitor-free PA Nter (PDB entry 2W69), using a rigid receptor (cyan) or flexible protein (magenta) approach and representing the most favorable binding energies (A) or most diffuse population of conformers (B). (C) Representative pose of L-742,001 when modeled in its zwitterionic form. Metal-binding and catalytic residues are shown in yellow. In case these residues are flexible, the alternative positions are shown in violet (A) or in pale blue (B). The two Mn²⁺ ions in the catalytic center are shown in orange.