Submission Details
Molecule(s):
PET-UNK-615ad708-1
Duplicate of:
PET-UNK-19e211a9-3
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4sccc34)C2)CC1
PET-UNK-615ad708-2
Duplicate of:
PET-UNK-ff046148-1
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21
PET-UNK-615ad708-3
Duplicate of:
PET-UNK-9b053684-3
N#CN(C(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4sccc34)C2)CC1
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21
PET-UNK-615ad708-6
Duplicate of:
PET-UNK-9b053684-6
N#CN(C(=O)C1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12
Design Rationale:
The three designs in this submission have been previously submitted and I’ll provide detailed notes later as a comment. The racemates for the three designs have also been included in this submission.
Other Notes:
Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S), fixing the coordinates the oxygen and nitrogen of the amide. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1 -3.