Figure 3: Binding of compound 1 in a central pocket of IL-17A.
From: Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
(A) Overall structure of the Fab/HAP/IL-17A/compound 1 complex. Component polypeptides appear as ribbons, with two HAP molecules in blue and red, respectively, and the two chains of IL-17A in ice blue and gold, respectively. Atoms of compound 1 appear as spheres, with carbons in green, nitrogens in blue, and oxygens in red. Hydrogen bonds are shown as dashes. Picture prepared using program CCP4MG43. (B) Close view of compound 1 bound in the central pocket at the IL-17A dimer interface and interacting with both IL-17A monomers (surface representation). Dashed lines are hydrogen bonds. (C) Compound 1 binding enlarges the central pocket and makes the N-terminal half of the IL-17A dimer much less compact. (D) For comparison, the central pocket is much smaller in the apo IL-17A dimer and completely enclosed. Compound 1 would clash with the closed binding site.
