Structure of bace-1 (beta-secretase) in complex with : N-(3-((1R,5S, 6R)-3-amino-5-methyl-2-oxa-4-AZABICYCLO[4.1.0]HEPT-3-en-5-yl)-4- fluorophenyl)-5-methoxypyrazine-2-carboxamide

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 41% strand (DSSP).

Ligands and binding sites

• EJ7 · N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide · ligand · chains A
• IOD · Iodide ion · ion · 3 copies · chains A
• SO4 · Sulfate ion · ion · chains A
• GOL · Glycerol · additive · 2 copies · 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.

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

• 6C2I · 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 0.98

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 6C2I · PDBe 6C2I · UniProt P56817