› 6c2i

X-ray diffraction
1.95Å resolution

Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide

Released:
DOI: 10.2210/pdb6c2i/pdb
PDB entry 6c2i coloured by chain, front view.
PDB entry 6c2i coloured by chain, side view.
PDB entry 6c2i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine β-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation.
Low JD, Bartberger MD, Cheng Y, Whittington D, Xue Q, Wood S, Allen JR, Minatti AE
Bioorg Med Chem Lett 28 1111-1115 (2018)
PMID: 29426770

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: 411 amino acids
Theoretical weight: 45.82 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 43-453; Coverage: 86%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

4 bound ligands:
Ligand IOD 3 x IOD
Ligand GOL 2 x GOL
Ligand SO4 1 x SO4
Ligand EJ7 1 x EJ7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E DW
Spacegroup: P6122
Unit cell:
a: 101.952Å b: 101.952Å c: 172.155Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.159 0.158 0.184
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Fluorinated Molecules and Nanotechnology: Future 'Avengers' against the Alzheimer's Disease?
Dabur et al. (2020)
1 more

1 mention without citation

Ginkgo biloba: Antioxidant Activity and In Silico Central Nervous System Potential.
Suárez-González et al. (2023)