4N00
Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS
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) | NICKEL (II) ION | non-polymer | 58.7 | 1 | Chemie (NI) PubChem (934) | |||
| 3 | C (A) | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one | non-polymer | 382.4 | 1 | Chemie (2EX) PubChem (56948803) PubChem (56947421) PubChem (56947947) PubChem (56948453) PubChem (56948804) PubChem (56948805) PubChem (66828797) PubChem (68065009) PubChem (68065054) PubChem (68065078) PubChem (68083035) PubChem (76470709) PubChem (144353723) | |||
| 4 | D (A) | water | water | 18.0 | 180 | 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 | 2 |
| Total formula weight | 441.1 | |
| All* | Total formula weight | 45886.2 |
