Submission Details
Molecule(s):
N=C(N)NCCC[C@@H]1NC(=O)[C@H](C2CC2)NC(=O)[C@@H](c2cncc3[nH]ccc23)NC(=O)[C@H](C(c2ccccc2)C2CCCCC2)NC(=O)CNC1=O
C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C2CC2)NC(=O)[C@@H](c2cncc3[nH]ccc23)NC(=O)[C@H](C(c2ccccc2)C2CCCCC2)NC1=O
Design Rationale:
Cyclic pentapeptide designed via the modification and linkage of several identified noncovalent fragments in their respective environments using Molecular Operating Environment. Fragments in their bound positions were loaded, and a consensus pharmacophore was generated using a 20% threshold and 1.5 A tolerance. Fragments from different areas of the active site were modified and linked by peptide bonds, and some replacements were made using information gleaned from the consensus pharmacophore, as well as active site topology and electrostatics. Ligand atoms were then minimized to a gradient of 0.1 kcal/mol/A^2.
Other Notes:
Uploaded pdb model is of glycine variant.