Crystal structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5- dimethyl-1,1-dioxo-5,6-dihydro-2H-1LAMBDA6,2,4-thiadiazin-5-yl]-4- fluorophenyl}-5-fluoropyridine-2-carboxamide

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 42% strand (DSSP).

Ligands and binding sites

• 66F · N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide · ligand · chains A
• IOD · Iodide ion · ion · 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

• 7D2V · Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-d… · 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 7D2V · PDBe 7D2V · UniProt P56817