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X-ray diffraction
2.7Å resolution

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide

Released:
DOI: 10.2210/pdb2zjn/pdb
PDB entry 2zjn coloured by chain, front view.
PDB entry 2zjn coloured by chain, side view.
PDB entry 2zjn coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Randal M, Lam MB, Fahr BT, Romanowski MJ

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: 405 amino acids
Theoretical weight: 45.24 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 43-446; Coverage: 84%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

1 bound ligand:
Ligand F1N 1 x F1N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P6122
Unit cell:
a: 103.989Å b: 103.989Å c: 167.081Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.224 0.222 0.26
Expression system: Escherichia coli

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