Submission Details
Molecule(s):
NC[C@@H](CCc1cncc(CO)c1)c1ccccc1
Design Rationale:
Protein model x967: Sidehcinas of M49 and M165 rotated to create more open pocket. Sidechain of N142 flipped providing different H-bond oportunities. Ligand based on linking of x072 benzyl group (inserted between M49 and M165) with pyridyl group of x107 with methylamine and methylhydroxyl lead out points that also make hydrogen bonds with N142 and E166 respectively.