PDBe 3msk

X-ray diffraction
2Å resolution

Fragment Based Discovery and Optimisation of BACE-1 Inhibitors

Released:
Source organism: Homo sapiens

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.
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-secretase 1 Chain: A
Molecule details ›
Chain: A
Length: 408 amino acids
Theoretical weight: 45.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 48-453; Coverage: 85%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

3 bound ligands:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P6122
Unit cell:
a: 102.51Å b: 102.51Å c: 170.528Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.225 0.223 0.264
Expression system: Escherichia coli