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