Structure of bace-1 (beta-secretase) in complex with (R)-3-(2-amino-6- O-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2- methylpropanamide

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 41% strand (DSSP).

Ligands and binding sites

• 3RS · (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide · ligand · chains A
• IOD · Iodide ion · ion · 4 copies · chains A
• GOL · Glycerol · additive · 3 copies · chains A

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

Pockets

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

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 3RSV · Structure of Bace-1 (Beta-Secretase) in complex with… · 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 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 P56817
• Elsewhere: RCSB PDB 3RSV · PDBe 3RSV · UniProt P56817