Submission Details




3-aminopyridine-like Check Availability on Manifold View

Design Rationale:

The single design in this submission is 'pharmacophoric' in that it attempts to mimic the beta-lactam carbonyl O of ALP-POS-3b848b35-2 with nitrile N.

Other Notes:

The nature of the interaction between beta-lactam carbonyl O and the S4 region is something of a mystery (even when examining the protein structure). The nitrile has been built onto the previously generated binding mode for PET-UNK-bb7ffe78-3 and the binding mode for the design has not been energy minimized. The pdb file associated with this submission contains: (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Fragment AAR-POS-d2a4d1df-2 from x0104 (4) Single design from current submission

Inspired By:
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