4XXS
Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine
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 | 415 | 46441.0 | 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 (A) | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | non-polymer | 364.4 | 1 | Chemie (SI5) | |||
| 3 | C, D (A) | IODIDE ION | non-polymer | 126.9 | 2 | Chemie (IOD) | |||
| 4 | E, I (A) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 5 | F, G, H (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 3 | Chemie (DMS) | |||
| 6 | J (A) | water | water | 18.0 | 299 | Chemie (HOH) |
Sequence modifications
A: -15 - 393 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| His 394 | - | expression tag |
| His 395 | - | expression tag |
| His 396 | - | expression tag |
| His 397 | - | expression tag |
| His 398 | - | expression tag |
| His 399 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 46441.0 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1036.8 | |
| All* | Total formula weight | 47477.8 |
