› 7b1p

X-ray diffraction
1.77Å resolution

Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854)

Released:
DOI: 10.2210/pdb7b1p/pdb
PDB entry 7b1p coloured by chain, front view.
PDB entry 7b1p coloured by chain, side view.
PDB entry 7b1p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis of the Potent, Selective, and Efficacious β-Secretase (BACE1) Inhibitor NB-360.
Rueeger H, Lueoend R, Machauer R, Veenstra SJ, Holzer P, Hurth K, Voegtle M, Frederiksen M, Rondeau JM, Tintelnot-Blomley M, Jacobson LH, Staufenbiel M, Laue G, Neumann U
J Med Chem 64 4677-4696 (2021)
PMID: 33844524

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: 402 amino acids
Theoretical weight: 44.78 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P56817 (Residues: 48-447; Coverage: 83%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease

Ligands and Environments

1 bound ligand:
Ligand SL8 1 x SL8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 48.576Å b: 74.805Å c: 104.974Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.186 0.211
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 citation in other articles

Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies.
Wang et al. (2023)
2 more

1 mention without citation

One-Step Synthesis of Self-Stratification Core-Shell Latex for Antimicrobial Coating.
Zhen et al. (2023)