4B00
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)
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 | 411 | 45822.4 | 1 | UniProt (P56817) Pfam (PF00026) | HOMO SAPIENS (HUMAN) | ASPARTYL PROTEASE 2, ASP2, BETA-SITE AMYLOID PRECURSOR PROTEIN CLEAVING ENZYME 1, BETA-SITE APP CLEAVING ENZYME 1, MEMAPSIN-2, MEMBRANE-ASSOCIATED ASPARTIC PROTEASE 2 |
| 2 | B, C, D, E (A) | ACETATE ION | non-polymer | 59.0 | 4 | Chemie (ACT) | |||
| 3 | F (A) | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one | non-polymer | 476.5 | 1 | Chemie (I6X) | |||
| 4 | G (A) | water | water | 18.0 | 364 | Chemie (HOH) |
Sequence modifications
A: 484 - 502 (UniProt: P56817)
| PDB | External Database | Details |
|---|---|---|
| Lys 497 | Arg 56 | engineered mutation |
| Lys 498 | Arg 57 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 45822.4 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 712.7 | |
| All* | Total formula weight | 46535.2 |
