› 6nw3

X-ray diffraction
2.35Å resolution

BACE1 in complex with a macrocyclic inhibitor

Released:
DOI: 10.2210/pdb6nw3/pdb
PDB entry 6nw3 coloured by chain, front view.
PDB entry 6nw3 coloured by chain, side view.
PDB entry 6nw3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Yen YC, Kammeyer AM, Jensen KC, Tirlangi J, Ghosh AK, Mesecar AD
Biochemistry 58 4424-4435 (2019)
PMID: 31549827

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 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 390 amino acids
Theoretical weight: 43.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: P56817 (Residues: 58-447; Coverage: 81%)
Gene names: BACE, BACE1, KIAA1149
Sequence domains: Eukaryotic aspartyl protease

Ligands and Environments

2 bound ligands:
Ligand L4J 3 x L4J
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 31-ID
Spacegroup: P21
Unit cell:
a: 81.455Å b: 102.356Å c: 99.513Å
α: 90° β: 105.01° γ: 90°
R-values:
R R work R free
0.185 0.183 0.213
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Quick links

Citations

2 citation in other articles

Preclinical characterization of an intravenous coronavirus 3CL protease inhibitor for the potential treatment of COVID19.
Boras et al. (2021)
1 more

2 mentions without citation

Pepsin-like aspartic proteases (PAPs) as model systems for combining biomolecular simulation with biophysical experiments.
Bhakat S. (2021)
1 more