3MSK
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
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 | 408 | 45435.0 | 1 | UniProt (P56817) Pfam (PF00026) | Homo sapiens (human) | Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Membrane-associated aspartic protease 2, Memapsin-2, Aspartyl protease 2, Asp 2, ASP2 |
| 2 | B (A) | IODIDE ION | non-polymer | 126.9 | 1 | Chemie (IOD) | |||
| 3 | C (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) | |||
| 4 | D (A) | 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide | non-polymer | 348.9 | 1 | Chemie (EV4) | |||
| 5 | E (A) | water | water | 18.0 | 260 | Chemie (HOH) |
Sequence modifications
A: -13 - 392 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Gly -15 | - | expression tag |
| Pro -14 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 45435.0 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 567.9 | |
| All* | Total formula weight | 46002.8 |
