5F01
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
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 | 390 | 43411.9 | 1 | UniProt (P56817) Pfam (PF00026) | Homo sapiens (Human) | Aspartyl protease 2,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, F (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 4 | E (A) | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide | non-polymer | 394.8 | 1 | Chemie (5T7) | |||
| 5 | G (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) | |||
| 6 | H (A) | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
| 7 | I (A) | water | water | 18.0 | 409 | Chemie (HOH) |
Sequence modifications
A: 57 - 446 (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 | 43411.9 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 748.2 | |
| All* | Total formula weight | 44160.1 |
