Submission Details
Molecule(s):
COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1
Design Rationale:
Designed by eye, as fragment X_0161 is listed as the highest occupancy, and interacts at both ends of the fragment, this is taken as inspiration, and then linked to site 11. As seemingly the only interactions conserved between all of fragments in site 11 (that I can see) are between the fragment carboxylic acid and the Cys145, so this is maintained. It is tempting to hypothesise that you could form a disulphide to Cys145, but I don't know if that would be practical. I am also assuming that my unimaginative string of carbons is the right length, but it might need another carbon (and could be replaced by something easier to synthesise).