› 3udh

X-ray diffraction
1.7Å resolution

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 Chain: A
Molecule details ›
Chain: A
Length: 404 amino acids
Theoretical weight: 45.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P56817 (Residues: 58-453; Coverage: 83%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

3 bound ligands:
Ligand 091 1 x 091
Ligand EDO 6 x EDO
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: C2221
Unit cell:
a: 74.803Å b: 103.75Å c: 99.593Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.196 0.241
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

The use of spirocyclic scaffolds in drug discovery.
Zheng et al. (2014)
5 more

7 mentions without citation

Visualizing convolutional neural network protein-ligand scoring.
Hochuli et al. (2018)
6 more