4KE0
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
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, I (A, B, C) | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one | non-polymer | 490.7 | 3 | Chemie (1R8) | |||
| 3 | E, H (A, B) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 4 | F (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | J, K, L (A, B, C) | water | water | 18.0 | 482 | 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 | 6 |
| Total formula weight | 1752.3 | |
| All* | Total formula weight | 139219.6 |
