› 2zjk

X-ray diffraction
3Å resolution

Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide

Released:
DOI: 10.2210/pdb2zjk/pdb
PDB entry 2zjk coloured by chain, front view.
PDB entry 2zjk coloured by chain, side view.
PDB entry 2zjk coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Randal M, Lam MB, Lu W, 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 Chains: A, B, C
Molecule details ›
Chains: A, B, C
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 F1K 3 x F1K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: C2
Unit cell:
a: 233.149Å b: 108.546Å c: 64.091Å
α: 90° β: 103.34° γ: 90°
R-values:
R R work R free
0.249 0.247 0.293
Expression system: Escherichia coli

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