Bace-1 in complex with compound #3

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 40% strand (DSSP).

Ligands and binding sites

• QJJ · N-{(1S,2S)-2-[(4as,7ar)-2-amino-4A,5-dihydro-4H-furo[3, 4-d][1,3]thiazin-7A(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide · ligand · 4 copies · chains A, B
• QJM · N-{(1R,2R)-2-[(4as,7ar)-2-amino-4A,5-dihydro-4H-furo[3, 4-d][1,3]thiazin-7A(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• GOL · Glycerol · additive · 4 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 497 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 6UVP · BACE-1 in complex with compound #3 · the same entry in another collection · chain A against A, TM-score 1.00
• P56817 · AlphaFold monomer V2.0 prediction for beta-secretase 1 (P56817) · a predicted model of the same protein · chain B against A, TM-score 1.00

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 P56817
• Elsewhere: RCSB PDB 6UVP · PDBe 6UVP · UniProt P56817