Design and synthesis of BACE1 inhibitors with in vivo brain reduction of beta-amyloid peptides (compound 10)

Structure

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

Ligands and binding sites

• 7F3 · (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine · ligand · chains A
• NA · Sodium ion · metal · chains A
• ACT · Acetate ion · additive · 3 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

• 4AZY · 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 4AZY · PDBe 4AZY · UniProt P56817