3R2F
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, D, E | Beta-secretase 1 | polymer | 455 | 50220.5 | 4 | UniProt (P56817) Pfam (PF00026) In PDB | 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 | A, B, D, E | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide | non-polymer | 656.8 | 4 | Chemie (PB0) | |||
| 3 | water | water | 18.0 | 122 | Chemie (HOH) |
Sequence modifications
A, B, D, E: -47 - 393 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Met -61 | - | EXPRESSION TAG |
| Ala -60 | - | EXPRESSION TAG |
| Ser -59 | - | EXPRESSION TAG |
| Met -58 | - | EXPRESSION TAG |
| Thr -57 | - | EXPRESSION TAG |
| Gly -56 | - | EXPRESSION TAG |
| Gly -55 | - | EXPRESSION TAG |
| Gln -54 | - | EXPRESSION TAG |
| Gln -53 | - | EXPRESSION TAG |
| Met -52 | - | EXPRESSION TAG |
| Gly -51 | - | EXPRESSION TAG |
| Arg -50 | - | EXPRESSION TAG |
| Gly -49 | - | EXPRESSION TAG |
| Ser -48 | - | EXPRESSION TAG |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 200882.0 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 2627.2 | |
| All* | Total formula weight | 203509.2 |
