Fig. 5.

Three-dimensional solution structure of TK9 in micelles. Superposition of backbone atoms (N, Cα, C′) of the 20 lowest energy conformations of TK9 in (A) 125 mM DPC and in (D) 200 mM SDS micelles. The side chain orientation of a representative NMR structure of TK9 bound to (B) DPC or in (E) SDS is shown. The electrostatic surface potential of TK9 in (C) DPC and in (F) SDS is displayed to elaborate the segregation of the polar and the non-polar residues. The neutral, negatively charged and positively charged residues are designated in white, red and blue, respectively. (G) Overlaid structures of TK9 in DPC (pink color) and SDS (yellow color) micelles. The overall RMSD value is ~ 0.9 Å. The disagreement of the determined structures in the two micellar environments is governed mainly by the aromatic/aliphatic or aliphatic/aliphatide side chain NOEs. The images were prepared using the PyMOL software.