I was trying to update the PET-UNK-c9c1e0d8 submission with refined dockings and I got caught out by the three reply rule (consider letting people know about this rule before they compose their messages?). Here’s the text of the message that I had composed:
I have re-docked the two lactams ( PET-UNK-c9c1e0d8-3 and PET-UNK-c9c1e0d8-4 ) in this submission using hybrid and refined the poses using sybki (software from OpenEye). Poses for the two lactams are shown below with the crystallographic ligand (colored in a rather lurid hue) and the molecular surface of the protein has been colored by curvature.
6-ring (this is currently my preferred ligand because it appears to provide better access to the catalytic cysteine)
Here is the docking which includes the crystallographic ligand: lactam_docking_1.pdb (449.5 KB)