› 5v0n

X-ray diffraction
2.16Å resolution

BACE1 in complex with inhibitor 5g

Released:
DOI: 10.2210/pdb5v0n/pdb
PDB entry 5v0n coloured by chain, front view.
PDB entry 5v0n coloured by chain, side view.
PDB entry 5v0n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Ghosh AK, Brindisi M, Yen YC, Cárdenas EL, Ella-Menye JR, Kumaragurubaran N, Huang X, Tang J, Mesecar AD
Bioorg Med Chem Lett 27 2432-2438 (2017)
PMID: 28427814

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: 441 amino acids
Theoretical weight: 48.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 14-454; Coverage: 90%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

4 bound ligands:
Ligand SO4 11 x SO4
Ligand 8W4 3 x 8W4
Ligand URE 2 x URE
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 31-ID
Spacegroup: P21
Unit cell:
a: 82.04Å b: 103.545Å c: 99.765Å
α: 90° β: 104.59° γ: 90°
R-values:
R R work R free
0.162 0.161 0.202
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Highlights in BACE1 Inhibitors for Alzheimer's Disease Treatment.
Coimbra et al. (2018)
2 more

2 mentions without citation

From Kinase Inhibitors to Multitarget Ligands as Powerful Drug Leads for Alzheimer's Disease using Protein-Templated Synthesis.
Nozal et al. (2021)
1 more