7D5A
Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
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 | 416 | 46393.0 | 1 | UniProt (P56817) Pfam (PF00026) In PDB | 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 | A | IODIDE ION | non-polymer | 126.9 | 2 | Chemie (IOD) | |||
| 3 | A | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) | |||
| 4 | A | N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide | non-polymer | 453.4 | 1 | Chemie (GX6) | |||
| 5 | water | water | 18.0 | 234 | Chemie (HOH) |
Sequence modifications
A: -18 - 393 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Gly -22 | - | expression tag |
| Ser -21 | - | expression tag |
| His -20 | - | expression tag |
| Met -19 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 46393.0 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 799.3 | |
| All* | Total formula weight | 47192.4 |
