Figure 3.

K–L Divergences between the unsulfated and sulfated CXCR4:SDF-1 complexes show significant dihedral population shifts in residues at the dimer interface for only the fully sulfated systems. (a) Divergences between unsulfated (2k04) and partially sulfated (2k03) conformers (left), and between unsulfated (2k04) and fully sulfated (2k05) conformers (right). (b) Divergences between unsulfated (2k04) and fully sulfated (2k05) conformers (left), and between unsulfated (2k04) and fully sulfated (2k04_S) conformers sulfated in PRIME (right). Divergent residues at the dimer interface are labeled in (a) for one half of the dimer and Y7, Y12, and Y21 are shown as purple sticks. [Color figure can be viewed in the online issue, which is available at http://wileyonlinelibrary.com.]