BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo- 5,6-dihydro-2H-1LAMBDA6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5- fluoropyridine-2-carboxamide

Structure

x-ray diffraction · 2 distinct chains · 14% helix, 44% strand (DSSP).

Ligands and binding sites

• 66F · N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide · ligand · chains A
• NA · Sodium ion · metal · 2 copies · chains A, D
• CL · Chloride ion · ion · chains A, D
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, D

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

Pockets

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

Interfaces

1 interface between chains.

• A–D · 869 Ų buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 7D5B · BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lamb… · 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 7D5B · PDBe 7D5B · UniProt Q9Y5Z0