Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine

Structure

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

Ligands and binding sites

• SI5 · (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine · ligand · chains A
• IOD · Iodide ion · ion · 2 copies · chains A
• DMS · Dimethyl sulfoxide · additive · 3 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

• 4XXS · Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine · 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 4XXS · PDBe 4XXS · UniProt P56817