› 2ohk

X-ray diffraction
2.2Å resolution

X-ray crystal structure of beta secretase complexed with 1-amino-isoquinoline

Released:
DOI: 10.2210/pdb2ohk/pdb
PDB entry 2ohk coloured by chain, front view.
PDB entry 2ohk coloured by chain, side view.
PDB entry 2ohk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Application of fragment screening by X-ray crystallography to beta-secretase.
Murray CW, Callaghan O, Chessari G, Cleasby A, Congreve M, Frederickson M, Hartshorn MJ, McMenamin R, Patel S, Wallis N
J Med Chem 50 1116-23 (2007)
PMID: 17315856

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 domain:

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: 402 amino acids
Theoretical weight: 44.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P56817 (Residues: 45-446; Coverage: 84%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

3 bound ligands:
Ligand IOD 3 x IOD
Ligand DMS 1 x DMS
Ligand 1SQ 1 x 1SQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P6122
Unit cell:
a: 102.895Å b: 102.895Å c: 168.312Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.224 0.221 0.279
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

19 review citations

Structural biology in fragment-based drug design.
Murray et al. (2010)
18 more

2 mentions without citation

Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors.
Razzaghi-Asl et al. (2013)
1 more