4GMI

BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571

Summary for 4GMI

• Entry DOI: 10.2210/pdb4gmi/pdb
• Related: 4DPF 4DPI
• Descriptor: Beta-secretase 1, (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, ... (5 entities in total)
• Functional Keywords: bace-1, asp2, bace, macrocycle, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 1
• Total formula weight: 44263.99

Authors

Lindberg, J.D.,Derbyshire, D. (deposition date: 2012-08-16, release date: 2013-09-04)

• Primary citation: Sandgren, V.,Belda, O.,Johansson, P.O.,Kvarnstrom, I.,Lindberg, J.,Dahlgren, A.,Samuelsson, B.; Design and synthesis of novel BACE-1 inhibitors; To be Published,

Experimental method

X-RAY DIFFRACTION (1.8 Å)