4FRI: Crystal Structure Of Bace1 In Complex With Biarylspiro Aminooxazoline 6

Citation:
Abstract
A structure- and property-based drug design approach was employed to identify aminooxazoline xanthenes as potent and selective human beta-secretase inhibitors. These compounds exhibited good isolated enzyme, cell potency, and selectivity against the structurally related aspartyl protease cathepsin D. Our efforts resulted in the identification of a potent, orally bioavailable CNS penetrant compound that exhibited in vivo efficacy. A single oral dose of compound 11a resulted in a significant reduction of CNS Abeta40 in naive rats.
PDB ID: 4FRIDownload
MMDB ID: 102878
PDB Deposition Date: 2012/6/26
Updated in MMDB: 2012/12
Experimental Method:
x-ray diffraction
Resolution: 2.3  Å
Source Organism:
Similar Structures:
Biological Unit for 4FRI: monomeric; determined by author and by software (PISA)
Molecular Components in 4FRI
Label Count Molecule
Protein (1 molecule)
1
Beta-secretase 1(Gene symbol: BACE1)
Molecule annotation
Chemicals (5 molecules)
1
3
2
1
3
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
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