Submission Details
Molecule(s):
CC(=O)N(CCC1CCON1)C1CC(c2ccc3c(c2)N(C)CCC3)CC(S(N)(O)O)C1
Design Rationale:
There are three sub-regions of the binding pocket targeted for non-covalent binding by this molecule. First, the 0072 fragment is designed to interact with Cys 44, Ser 46, and Met 49. The 0195 double ring structure targets the sub-pocket defined by residues Glu 189, Arg 188, His 41, and Met 49. The five-membered ring from fragment 0397 targets the sub-pocket defined by residues Leu 141, Asn 142, Gly 143, Ser 144, the catalytic Cys 145, and His 163, His 164, Met 165, and Glu 166. The carbonyl from fragment 0752 is designed to covalently bind to Cys 145.