› 3buf

X-ray diffraction
2.3Å resolution

BACE-1 complexed with compound 2

Released:
DOI: 10.2210/pdb3buf/pdb
PDB entry 3buf coloured by chain, front view.
PDB entry 3buf coloured by chain, side view.
PDB entry 3buf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Tyramine fragment binding to BACE-1.
Kuglstatter A, Stahl M, Peters JU, Huber W, Stihle M, Schlatter D, Benz J, Ruf A, Roth D, Enderle T, Hennig M
Bioorg Med Chem Lett 18 1304-7 (2008)
PMID: 18226904

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: 409 amino acids
Theoretical weight: 45.55 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 46-454; Coverage: 85%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P6122
Unit cell:
a: 102.837Å b: 102.837Å c: 169.274Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.204 0.203 0.234
Expression system: Escherichia coli

Quick links

Citations

6 review citations

The influence of lead discovery strategies on the properties of drug candidates.
Keserü et al. (2009)
5 more

1 mention without citation

Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors.
Razzaghi-Asl et al. (2013)