› 2wjo

X-ray diffraction
2.5Å resolution

human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H-quinazolin-3-yl)-2 -cyclohexyl-ethyl)- amide

Released:
DOI: 10.2210/pdb2wjo/pdb
PDB entry 2wjo coloured by chain, front view.
PDB entry 2wjo coloured by chain, side view.
PDB entry 2wjo coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Molecular shape and medicinal chemistry: a perspective.
Nicholls A, McGaughey GB, Sheridan RP, Good AC, Warren G, Mathieu M, Muchmore SW, Brown SP, Grant JA, Haigh JA, Nevins N, Jain AN, Kelley B
J Med Chem 53 3862-86 (2010)
PMID: 20158188

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: 412 amino acids
Theoretical weight: 45.99 KDa
Source organism: Homo sapiens
Expression system: Drosophila
UniProt:
  • Canonical: P56817 (Residues: 58-460; Coverage: 84%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: C2221
Unit cell:
a: 93.182Å b: 126.547Å c: 105.8Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.196 0.192 0.24
Expression system: Drosophila

Quick links

Citations

13 review citations

Molecular recognition in chemical and biological systems.
Persch et al. (2015)
12 more

25 mentions without citation

Current View on EpCAM Structural Biology.
Gaber et al. (2020)
24 more