Diethylaminosulfur trifluoride-mediated intramolecular cyclization of 2-hydroxy-benzylureas to fused bicyclic aminooxazoline compounds and evaluation of their biochemical activity against beta-secretase-1 (BACE1)

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 42% strand (DSSP).

Ligands and binding sites

• 1W0 · (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine · ligand · chains A
• DMS · Dimethyl sulfoxide · 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

• 4L7G · Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of… · 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 4L7G · PDBe 4L7G · UniProt P56817