3QI1
Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors
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 | 408 | 45394.9 | 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) | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide | non-polymer | 500.6 | 1 | Chemie (C6A) | |||
| 3 | C (A) | water | water | 18.0 | 214 | Chemie (HOH) |
Sequence modifications
A: 2 - 398 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Glu -9 | - | expression tag |
| Thr -8 | - | expression tag |
| Asp -7 | - | expression tag |
| Glu -6 | - | expression tag |
| Glu -5 | - | expression tag |
| Pro -4 | - | expression tag |
| Glu -3 | - | expression tag |
| Glu -2 | - | expression tag |
| Pro -1 | - | expression tag |
| Gly 0 | - | expression tag |
| Arg 1 | - | expression tag |
| Ala 81 | Lys 136 | engineered mutation |
| Ala 83 | Glu 138 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 45394.9 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 500.6 | |
| All* | Total formula weight | 45895.5 |
