Submission Details
Molecule(s):
CCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
Design Rationale:
A close structural analog of previously submitted designs (PET-UNK-3bb57da2-3 and PET-UNK-3bb57da2-4).
Other Notes:
Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with PET-UNK-3bb57da2-3 [2] Crystallographic ligand (PET-UNK-29afea89-2) from P0157 A chain [3-5] Binding modes predicted for ED_-GRI-5b13fbe2-72, PET-UNK-3bb57da2-3 and PET-UNK-3bb57da2-4 [6] Binding mode predicted for Design 1.