Skip to main content
. Author manuscript; available in PMC: 2013 May 10.
Published in final edited form as: J Med Chem. 2012 Apr 23;55(9):4382–4396. doi: 10.1021/jm300265j

Figure 1. The gp120:CD4 Binding Interface and Crystal Structure of gp120:4 Complex.

Figure 1

(A) The X-ray crystal structure of the ternary gp120 (gray)-CD4 (yellow)-17Fab (blue/light blue) complex. (B) The dual (yellow) bound at the entrance to hotspot interactions observed in the native CD4-gp120 interaction. Phe43CD4 the Phe43 cavity with the adjacent salt bridge between Asp368gp120 and Arg59CD4. (C) The crystal structure of 4 (orange) bound in the Phe43 cavity of gp120(H375S) coree with the CD4 binding footprint highlighted in yellow. (D) 2Fo-Fc electron density map of 4 contoured at 1 σ. (E) Position of 4 Region III relative to Asp368gp120 (F) 4:gp120 interaction map calculated and rendered with MOE ligand interaction utility.73 (G) The symbolic key for the ligand interaction map.