› 4b0q

X-ray diffraction
1.87Å resolution

Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold

Released:
DOI: 10.2210/pdb4b0q/pdb
PDB entry 4b0q coloured by chain, front view.
PDB entry 4b0q coloured by chain, side view.
PDB entry 4b0q coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Pendrill R, Kolmodin K, Johansson P, Plobeck N

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: 384 amino acids
Theoretical weight: 42.81 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P56817 (Residues: 62-445; Coverage: 80%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

2 bound ligands:
Ligand GMF 1 x GMF
Ligand ACT 3 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
Spacegroup: P212121
Unit cell:
a: 47.571Å b: 76.277Å c: 103.939Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.177 0.224
Expression system: Escherichia coli

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