Design and synthesis of BACE1 inhibitors with in vivo brain reduction of beta-amyloid peptides (compound (R)-41)

Structure

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

Ligands and binding sites

• I6X · 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one · ligand · chains A
• ACT · Acetate ion · additive · 4 copies · 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: 3 disulfide (disulfide).

Compared structures

• 4B00 · Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid… · 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 4B00 · PDBe 4B00 · UniProt P56817