› 5mco

X-ray diffraction
2.49Å resolution

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE

Released:
DOI: 10.2210/pdb5mco/pdb
PDB entry 5mco coloured by chain, front view.
PDB entry 5mco coloured by chain, side view.
PDB entry 5mco coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent and Selective BACE-1 Peptide Inhibitors Lower Brain Aβ Levels Mediated by Brain Shuttle Transport.
Ruderisch N, Schlatter D, Kuglstatter A, Guba W, Huber S, Cusulin C, Benz J, Rufer AC, Hoernschemeyer J, Schweitzer C, Bülau T, Gärtner A, Hoffmann E, Niewoehner J, Patsch C, Baumann K, Loetscher H, Kitas E, Freskgård PO
EBioMedicine 24 76-92 (2017)
PMID: 28923680

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-157558 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
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
BACE-1 EXOSITE PEPTIDE Chain: B
Molecule details ›
Chain: B
Length: 13 amino acids
Theoretical weight: 1.41 KDa
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P3221
Unit cell:
a: 101.493Å b: 101.493Å c: 117.184Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.177 0.175 0.223
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

1 review citation

Computer-Aided Drug Design of β-Secretase, γ-Secretase and Anti-Tau Inhibitors for the Discovery of Novel Alzheimer's Therapeutics.
Mouchlis et al. (2020)
8 other articles

1 mention without citation

Potent and Selective BACE-1 Peptide Inhibitors Lower Brain Aβ Levels Mediated by Brain Shuttle Transport.
Ruderisch et al. (2017)