4WTU
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22
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 | 411 | 45822.4 | 1 | UniProt (P56817) Pfam (PF00026) | 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 | B, C, D, E (A) | IODIDE ION | non-polymer | 126.9 | 4 | Chemie (IOD) | |||
| 3 | F, G (A) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 4 | H (A) | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine | non-polymer | 448.4 | 1 | Chemie (3UT) | |||
| 5 | I (A) | water | water | 18.0 | 428 | Chemie (HOH) |
Sequence modifications
A: -18 - 392 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Lys -5 | Arg 56 | engineered mutation |
| Lys -4 | Arg 57 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 45822.4 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 1140.2 | |
| All* | Total formula weight | 46962.7 |
