2P83
Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1
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 | 455 | 50250.6 | 3 | UniProt (P56817) Pfam (PF00026) | Homo sapiens (human) | Beta-site APP cleaving enzyme 1, Beta-site amyloid protein cleaving enzyme 1, Membrane-associated aspartic protease 2, Memapsin-2, Aspartyl protease 2, Asp 2, ASP2 |
| 2 | D, E, G, I (A, B, C) | PHOSPHATE ION | non-polymer | 95.0 | 4 | Chemie (PO4) | |||
| 3 | F, H, J (A, B, C) | N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE | non-polymer | 610.7 | 3 | Chemie (MR0) | |||
| 4 | K, L, M (A, B, C) | water | water | 18.0 | 162 | Chemie (HOH) |
Sequence modifications
A, B, C: 16 - 385 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Met 1 | - | expression tag |
| Ala 2 | - | expression tag |
| Ser 3 | - | expression tag |
| Met 4 | - | expression tag |
| Thr 5 | - | expression tag |
| Gly 6 | - | expression tag |
| Gly 7 | - | expression tag |
| Gln 8 | - | expression tag |
| Gln 9 | - | expression tag |
| Met 10 | - | expression tag |
| Gly 11 | - | expression tag |
| Arg 12 | - | expression tag |
| Gly 13 | - | expression tag |
| Ser 14 | - | expression tag |
| Met 15 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 150751.8 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 2212.0 | |
| All* | Total formula weight | 152963.7 |
