4DI2
Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C (A, B, C) | Beta-secretase 1 | polymer | 411 | 45822.4 | 3 | 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 | D, G, J (A, B, C) | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide | non-polymer | 592.8 | 3 | Chemie (0K9) | |||
| 3 | E, F, H, I, K (A, B, C) | GLYCEROL | non-polymer | 92.1 | 5 | Chemie (GOL) | |||
| 4 | L, M, N (A, B, C) | water | water | 18.0 | 952 | Chemie (HOH) |
Sequence modifications
A, B, C: -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 | 3 |
| Total formula weight | 137467.3 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 2238.8 | |
| All* | Total formula weight | 139706.2 |
