4I12
Design and synthesis of thiophene dihydroisoquinolins as novel 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 | 406 | 45445.1 | 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 (A) | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one | non-polymer | 521.1 | 1 | Chemie (1BC) | |||
| 3 | C, D, E (A) | ZINC ION | non-polymer | 65.4 | 3 | Chemie (ZN) | |||
| 4 | F, G (A) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 5 | H (A) | water | water | 18.0 | 161 | Chemie (HOH) |
Sequence modifications
A: 57 - 453 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Met 56 | - | expression tag |
| Arg 454 | - | expression tag |
| Ser 455 | - | expression tag |
| His 456 | - | expression tag |
| His 457 | - | expression tag |
| His 458 | - | expression tag |
| His 459 | - | expression tag |
| His 460 | - | expression tag |
| His 461 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 45445.1 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 763.3 | |
| All* | Total formula weight | 46208.4 |
