Submission Details

Design Rationale:

I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands.

Other Notes:

I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1

Inspired By:

AAR-POS-d2a4d1df-21