› 1xs7

X-ray diffraction
2.8Å resolution

Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase).

Released:
DOI: 10.2210/pdb1xs7/pdb
PDB entry 1xs7 coloured by chain, front view.
PDB entry 1xs7 coloured by chain, side view.
PDB entry 1xs7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase).
Ghosh AK, Devasamudram T, Hong L, DeZutter C, Xu X, Weerasena V, Koelsch G, Bilcer G, Tang J
Bioorg Med Chem Lett 15 15-20 (2005)
PMID: 15582402

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: D
Molecule details ›
Chain: D
Length: 389 amino acids
Theoretical weight: 43.31 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P56817 (Residues: 58-446; Coverage: 81%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21
Unit cell:
a: 85.839Å b: 87.807Å c: 130.644Å
α: 90° β: 89.81° γ: 90°
R-values:
R R work R free
0.29 not available not available
Expression system: Escherichia coli BL21

Quick links

Citations

14 review citations

Organic carbamates in drug design and medicinal chemistry.
Ghosh et al. (2015)
13 more

7 mentions without citation

BACE1 (β-secretase) inhibitors for the treatment of Alzheimer's disease.
Ghosh et al. (2014)
6 more