Crystal structure of BACE1 in complex with 2-aminooxazoline-3- azaxanthene inhibitor 2

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 42% strand (DSSP).

Ligands and binding sites

• 68L · N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide · ligand · chains A
• IOD · Iodide ion · ion · 3 copies · chains A
• SO4 · Sulfate ion · ion · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

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

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 5I3W · Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 · 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 5I3W · PDBe 5I3W · UniProt P56817