Human bace-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3- (((3-(METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-1- methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2- dioxide

Structure

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

Ligands and binding sites

• ZY3 · N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide · ligand · chains A
• GOL · Glycerol · 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

• 2WF3 · Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)… · 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 2WF3 · PDBe 2WF3 · UniProt P56817