Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4- fluoro-xanthene inhibitor 22

Structure

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

Ligands and binding sites

• 3UT · (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine · ligand · chains A
• IOD · Iodide ion · ion · 4 copies · 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

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

• 4WTU · Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene… · 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 4WTU · PDBe 4WTU · UniProt P56817