4J17
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Beta-secretase 1 | polymer | 409 | 45554.0 | 1 | UniProt (P56817) Pfam (PF00026) | Homo sapiens (human) | Aspartyl protease 2, ASP2, Asp 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Memapsin-2, Membrane-associated aspartic protease 2 |
| 2 | B, C (A) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 3 | D (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 4 | E (A) | N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | non-polymer | 389.3 | 1 | Chemie (1HQ) | |||
| 5 | F (A) | water | water | 18.0 | 243 | Chemie (HOH) |
Sequence modifications
A: 46 - 454 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Ala 307 | Lys 307 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 45554.0 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 513.4 | |
| All* | Total formula weight | 46067.5 |
