BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1- yn-1-yl)-6-oxa-8-AZASPIRO[3.5]NON-7-en-9-yl]-4-fluorophenyl}-5- cyanopyridine-2-carboxamide

Structure

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

Ligands and binding sites

• GX6 · N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide · ligand · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–D · 892 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 7D5U · BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-aza… · 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 7D5U · PDBe 7D5U · UniProt Q9Y5Z0