HIGHLIGHTS
SUMMARY
The major part of the binding_site of SrtA is the bottom of the flat and shallow pocket formed by the β4, β7 and β8 sheets of the rigid β-barrel core of the enzyme. The specific directed interactions could be established with the sides of the binding_site, but the second difficulty is that the sides, represented in particular with the β6/β7 and β7/β8 loops, undergo rather complex motions with different time-scale dynamics. Since the above difficulties complicate the straight-forward SBDD approach, any source of experimental information should be used to reconstruct . . .
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