BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2, 9LAMBDA6-dithia-4-AZASPIRO[5.5]UNDEC-3-en-5-yl]-4-fluorophenyl}-5- (FLUOROMETHOXY)PYRAZINE-2-carboxamide

Structure

x-ray diffraction · 2 distinct chains · 11% helix, 43% strand (DSSP).

Ligands and binding sites

• C7O · N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2, 9$L^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide · ligand · chains A
• CL · Chloride ion · ion · chains A, D

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 · 871 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 6JSZ · BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azas… · 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 6JSZ · PDBe 6JSZ · UniProt Q9Y5Z0