› 3igb

X-ray diffraction
2.24Å resolution

Bace-1 with Compound 3

Released:
DOI: 10.2210/pdb3igb/pdb
PDB entry 3igb coloured by chain, front view.
PDB entry 3igb coloured by chain, side view.
PDB entry 3igb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors.
Malamas MS, Erdei J, Gunawan I, Barnes K, Johnson M, Hui Y, Turner J, Hu Y, Wagner E, Fan K, Olland A, Bard J, Robichaud AJ
J Med Chem 52 6314-23 (2009)
PMID: 19757823

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: 415 amino acids
Theoretical weight: 46.44 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 454 1 x 454
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: C2
Unit cell:
a: 73.137Å b: 104.33Å c: 49.551Å
α: 90° β: 94.69° γ: 90°
R-values:
R R work R free
0.196 0.193 0.247
Expression system: Escherichia coli

Quick links

Citations

14 review citations

Computational methods in drug discovery.
Sliwoski et al. (2014)
13 more

4 mentions without citation

The structural evolution of β-secretase inhibitors: a focus on the development of small-molecule inhibitors.
Butini et al. (2013)
3 more