› 4dus

X-ray diffraction
2.5Å resolution

Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide

Released:
DOI: 10.2210/pdb4dus/pdb
PDB entry 4dus coloured by chain, front view.
PDB entry 4dus coloured by chain, side view.
PDB entry 4dus coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of β-Secretase.
Kaller MR, Harried SS, Albrecht B, Amarante P, Babu-Khan S, Bartberger MD, Brown J, Brown R, Chen K, Cheng Y, Citron M, Croghan MD, Graceffa R, Hickman D, Judd T, Kriemen C, La D, Li V, Lopez P, Luo Y, Masse C, Monenschein H, Nguyen T, Pennington LD, Miguel TS, Sickmier EA, Wahl RC, Weiss MM, Wen PH, Williamson T, Wood S, Xue M, Yang B, Zhang J, Patel V, Zhong W, Hitchcock S
ACS Med Chem Lett 3 886-91 (2012)
PMID: 24900403

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

3 bound ligands:
Ligand IOD 7 x IOD
Ligand GOL 2 x GOL
Ligand 0MP 1 x 0MP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P6122
Unit cell:
a: 102.309Å b: 102.309Å c: 169.758Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.224 0.221 0.289
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Highlighting membrane protein structure and function: A celebration of the Protein Data Bank.
Li et al. (2021)
2 more

4 mentions without citation

Three- and 4-dimensional ultrasound in obstetric practice: does it help?
Gonçalves et al. (2005)
3 more