Crystal structure of BACE1 in complex with N-{3-[(5R)-3-amino-5- methyl-9,9-dioxo-2,9LAMBDA6-dithia-4-AZASPIRO[5.5]UNDEC-3-en-5-yl]-4- fluorophenyl}-5-(FLUOROMETHOXY)PYRAZINE-2-carboxamide

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 40% strand (DSSP).

Ligands and binding sites

• C7O · N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2, 9$L^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide · ligand · chains A
• IOD · Iodide ion · ion · 6 copies · chains A
• GOL · Glycerol · additive · 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

• 6JSN · Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda… · 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 6JSN · PDBe 6JSN · UniProt P56817