4I11
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
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, C, D (A) | ZINC ION | non-polymer | 65.4 | 3 | Chemie (ZN) | |||
| 3 | E (A) | N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine | non-polymer | 322.4 | 1 | Chemie (1CH) | |||
| 4 | F (A) | water | water | 18.0 | 315 | Chemie (HOH) |
Sequence modifications
A: 57 - 453 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Met 56 | - | INITIATING METHIONINE |
| 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 | 4 |
| Total formula weight | 518.6 | |
| All* | Total formula weight | 45963.7 |
