4DPI

BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512

Summary for 4DPI

Entry DOI	10.2210/pdb4dpi/pdb
Related	4DPF
Descriptor	Beta-secretase 1, (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione (3 entities in total)
Functional Keywords	bace1, asp2, bace, macrocycle, 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	44156.90
Authors	Lindberg, J.,Borkakoti, N.,Derbyshire, D. (deposition date: 2012-02-13, release date: 2012-07-11, Last modification date: 2013-01-02)
Primary citation	Sandgren, V.,Agback, T.,Johansson, P.O.,Lindberg, J.,Kvarnstrom, I.,Samuelsson, B.,Belda, O.,Dahlgren, A. Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes. Bioorg.Med.Chem., 20:4377-4389, 2012 Cited by PubMed: 22698785 DOI: 10.1016/j.bmc.2012.05.039 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.9 Å)

Structure validation