Bace-2 in complex with ligand 36

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 43% strand (DSSP).

Ligands and binding sites

• 0BK · N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide · ligand · chains A
• EDO · 1,2-ethanediol · additive · 4 copies · chains A, D

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

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 7N4N · BACE-2 in complex with ligand 36 · 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 7N4N · PDBe 7N4N · UniProt Q9Y5Z0