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. Author manuscript; available in PMC: 2012 Jun 4.
Published in final edited form as: J Biol Chem. 2007 Jun 1;282(32):23129–23139. doi: 10.1074/jbc.M701857200

FIGURE 4. Three-dimensional structure of the active site of sortase B modified by AAEK1.

FIGURE 4

A, thienylpropanone adduct to sortase Cys-233 (blue), the product of the reaction of sortase B with AAEK1, is compared with the sortase B structure at 1.6 Å (orange). The adduct occupies the position of three water molecules (orange spheres) and is stacking against Tyr-138. B, the catalytic triad of sortase B (His140, Asp-234, and Cys-233) and Arg-243 are in close proximity to the inhibitor adduct and undergo substantial structural shifts. The SrtB (green) and SrtB-AAEK adduct (blue) are superimposed. The figure was generated using PyMOL™. C, thienylpropanone modification of the active site of sortase. Electron density map of the B. anthracis sortase B-AAEK1 adduct demonstrating Cys-233, Tyr-138, and the thienylpropanone. Green, sulfur; red, oxygen. The figure was generated using COOT.