FIGURE 3.

Bioactive conformation of KYE28 in LPS. A, an ensemble of KYE28 in LPS showing the superposition of the backbone atoms (N, C^α, and C′) of the 20 lowest energy structures calculated using CYANA 2.1 software. The PDB acquisition code is 2NAT. B, schematic representation of a representative structure of the LPS-bound form of KYE28, showing the orientation of the positive charges forming a cationic face highlighted in violet (left panel) and the hydrophobic residues forming an inner core through interaction between its side chains shown in stick representation thus adopting an amphipathic orientation (middle panel). Shown also is a schematic representation of KYE28 showing the aromatic zipper composed of Tyr², Phe¹¹, Phe¹⁹, Phe²³, and Tyr²⁵, highlighted in spheres, which drives the stabilization of the folded conformation of KYE28 in LPS (right panel). C, electrostatic surface potential of KYE28 in LPS micelles in two different orientations at an angle of 180° to each other showing the surface distribution of charges.