4RRO
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Beta-secretase 1 | polymer | 406 | 45445.1 | 1 | UniProt (P56817) Pfam (PF00026) In PDB | 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 | A | NICKEL (II) ION | non-polymer | 58.7 | 1 | Chemie (NI) | |||
| 3 | A | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one | non-polymer | 396.4 | 1 | Chemie (3UX) | |||
| 4 | water | water | 18.0 | 251 | 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 | 2 |
| Total formula weight | 455.1 | |
| All* | Total formula weight | 45900.2 |
