› 3ixk

X-ray diffraction
2.5Å resolution

Potent beta-secretase 1 inhibitor

Released:
DOI: 10.2210/pdb3ixk/pdb
PDB entry 3ixk coloured by chain, front view.
PDB entry 3ixk coloured by chain, side view.
PDB entry 3ixk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core.
Wångsell F, Gustafsson K, Kvarnström I, Borkakoti N, Edlund M, Jansson K, Lindberg J, Hallberg A, Rosenquist A, Samuelsson B
Eur J Med Chem 45 870-82 (2010)
PMID: 20036448

Function and Biology Details

Reaction catalysed: 
Broad endopeptidase specificity. Cleaves Glu-Val-Asn-Leu-|-Asp-Ala-Glu-Phe in the Swedish variant of Alzheimer's amyloid precursor protein.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-157541 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-secretase 1 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 405 amino acids
Theoretical weight: 45.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P56817 (Residues: 42-446; Coverage: 84%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

1 bound ligand:
Ligand 929 3 x 929
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P21
Unit cell:
a: 81.838Å b: 103.075Å c: 100.499Å
α: 90° β: 103.32° γ: 90°
R-values:
R R work R free
0.232 0.229 0.282
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Developing β-secretase inhibitors for treatment of Alzheimer's disease.
Ghosh et al. (2012)
10 other articles

2 mentions without citation

Partial Characterization of Two Cathepsin D Family Aspartic Peptidases of Clonorchis sinensis.
Kang et al. (2019)
1 more