Submission Details

MAR-FNM-eeddf01d
Molecule(s):
CC(N)C(N)CC(CC(O)C(C)O)C(CC1NC(=O)C(F)C(O)N1)NC(=O)N1C(=O)NC(=O)C(F)C1C(N)=O

MAR-FNM-eeddf01d-1

CC(N)C(N)CC(CC(O)C(C)O)C(CC1NC(=O)C(F)C(O)N1)NC(=O)N1C(=O)NC(=O)C(F)C1C(N)=O

Design Rationale:

Docking with AutodockVina in Chimera. Added more rings to 7BUY and found similar interactions formed in other parts of active site (one near Ser46, one near Met40). Added chain with amines to fit into the pocket by Leu141.

Discussion:

Contributor: Maria C Meriwether, FNM (Franklin & Marshall College) - Tue, 06 Oct 2020 18:32:03 +0000