› 5ezz

X-ray diffraction
2.1Å resolution

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine

Released:
DOI: 10.2210/pdb5ezz/pdb
PDB entry 5ezz coloured by chain, front view.
PDB entry 5ezz coloured by chain, side view.
PDB entry 5ezz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Real-World Perspective on Molecular Design.
Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M
J Med Chem 59 4087-102 (2016)
PMID: 26878596

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: 390 amino acids
Theoretical weight: 43.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 57-446; Coverage: 81%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

3 bound ligands:
Ligand 5T6 1 x 5T6
Ligand DMS 1 x DMS
Ligand NA 2 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P6122
Unit cell:
a: 102.67Å b: 102.67Å c: 170.12Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.206 0.205 0.24
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.
Persico et al. (2016)
2 more

1 mention without citation

qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
van Zundert et al. (2018)