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Insights from the structure of the complex have implications for designing therapeutic strategies for treatment and prevention of pneumococcal diseases that remain a major public health problem worldwide.
Xylotetraose (yellow) was manually fitted from the structure of the complex with Bs AXH-m2,3 on Bacillus subtilis (grey, 3C7G) (Vandermarliere et al., 2009) occupying the +1, +2, +3, and +4 subsites and illustrating a predicted +3 subsite involvement of Y506 (red).
All water molecules were removed from the structure of the complex.
The structure was determined by molecular replacement using the final refined protein coordinates derived from the structure of the complex as a search model with PHASER (McCoy, 2007) and refined against data extending to a 1.58 Å resolution.
From the structure of the complex of rat calpain 2 with calpastatin, the calcium binding sites in the peptidase domain were found to consist of Ile89, Gly91, Asp96, Glu175 (site 1) and Glu292, Asp299, Gln319, Glu323 (site 2) [ 4].
We will point out that this likely overestimates the accuracy of our models of the unknown complexes, however, since docking of bound (from the structure of the complex) structures generally is more accurate than docking of unbound structures.
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