BACE2 xaperone complex with inhibitor

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 44% strand (DSSP).

Ligands and binding sites

• WZV · 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–D · 873 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

• 3ZKS · BACE2 xaperone complex with inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
• Q9Y5Z0 · AlphaFold monomer V2.0 prediction for beta-secretase 2 (Q9Y5Z0) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q9Y5Z0
• Elsewhere: RCSB PDB 3ZKS · PDBe 3ZKS · UniProt Q9Y5Z0