› 4jpc

X-ray diffraction
1.8Å 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: 406 amino acids
Theoretical weight: 45.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 57-453; Coverage: 83%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

2 bound ligands:
Ligand NI 1 x NI
Ligand 1M6 1 x 1M6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: C2221
Unit cell:
a: 74.981Å b: 104.014Å c: 100.22Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.185 0.21
Expression system: Escherichia coli

Quick links

Citations

5 review citations

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

3 mentions without citation

Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1].
Hahn et al. (2022)
2 more