Submission Details

Design Rationale:

These molecules were produced via the joining of fragments: x0104-x0387 and x104-x0072 at the 7-position of the indole ring of x0104. This was chosen as the indole of x0104 sits inside a hydrophobic pocket of the protease, that seems to be targeted by many of the fragments, and therefore may be key to binding. x0387/x0072 were chosen as second fragments as they occupy a nearby subsite and easily join to x104 with little strain. These fragments were also tested with molecular docking and show docking poses similar to expected from their base fragments. The supplied PDB was generated simply by superposition of coordinates (x0104 and x0387), however docking results are available on request

Inspired By:

Download PDB File