Figure 11.
Visualisation of the +1 charge attraction fields from residues in the human wedge calculated by AD4 (for a 40 Å×40 Å×40 Å box). TLR4 (green ribbons, right), counter TLR4* (red ribbons, left) and MD-2 (light blue ribbons, bottom) contour the broadly triangular cavity. The three sites are marked with a H2PO4– mono-anion: Pan (VDW volume, left), PagPan (sticks, right) and Pag (half space-filled, top). A complete human wedge (Δ) exercises less attraction to phosphate anions than the murine one (Figure 9). The Pag site (top) interacts favourably with a negative probe, since it is under the influence of the positive net charge (q=+1), that is, the field lines (wire frames) reach and overlap in parts with Pag (top, midsection) on the top right corner of the box.