3IVI
Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents
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 | 406 | 45445.1 | 3 | UniProt (P56817) Pfam (PF00026) | Homo sapiens (human) | Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Membrane-associated aspartic protease 2, Memapsin-2, Aspartyl protease 2, Asp 2, ASP2 |
| 2 | D, E, H, I, L... (A, B, C) | SULFATE ION | non-polymer | 96.1 | 6 | Chemie (SO4) | |||
| 3 | F, J, N (A, B, C) | GLYCEROL | non-polymer | 92.1 | 3 | Chemie (GOL) | |||
| 4 | G, K, O (A, B, C) | N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide | non-polymer | 510.6 | 3 | Chemie (2LI) | |||
| 5 | P, Q, R (A, B, C) | water | water | 18.0 | 235 | Chemie (HOH) |
Sequence modifications
A, B, C: 57 - 453 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Met 56 | - | expression tag |
| Arg 454 | - | expression tag |
| Ser 455 | - | expression tag |
| His 456 | - | expression tag |
| His 457 | - | expression tag |
| His 458 | - | expression tag |
| His 459 | - | expression tag |
| His 460 | - | expression tag |
| His 461 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 136335.4 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 2384.5 | |
| All* | Total formula weight | 138719.9 |
