› 4i0i

X-ray diffraction
2.2Å resolution

SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors

Released:
DOI: 10.2210/pdb4i0i/pdb
PDB entry 4i0i coloured by chain, front view.
PDB entry 4i0i coloured by chain, side view.
PDB entry 4i0i coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Yao N, Brecht E

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: 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

1 bound ligand:
Ligand 957 3 x 957
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 82.155Å b: 104.592Å c: 100.155Å
α: 90° β: 104.5° γ: 90°
R-values:
R R work R free
0.233 0.231 0.279
Expression system: Escherichia coli

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