Bace-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2- iminio-1-methyl-5-oxoimidazolidin-4-YL)METHYL)CYCLOHEXYL)AMINO) quinolin-1-ium

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 39% strand (DSSP).

Ligands and binding sites

• 3KW · (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one · ligand · 2 copies · chains A, B
• TLA · L(+)-tartaric acid · additive · 3 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 288 Ų buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 4R95 · BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoim… · 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 1.00

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 4R95 · PDBe 4R95 · UniProt P56817