4CRF
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Coagulation factor XIa light chain | polymer | 238 | 26752.4 | 1 | UniProt (P03951) Pfam (PF00089) In PDB | Homo sapiens (human) | |
| 2 | A | GLYCEROL | non-polymer | 92.1 | 3 | Chemie (GOL) | |||
| 3 | A | N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo | non-polymer | 543.0 | 1 | Chemie (R9B) | |||
| 4 | A | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
| 5 | A | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 6 | water | water | 18.0 | 95 | Chemie (HOH) |
Sequence modifications
A: 16 - 245 (UniProt: P03951)
| PDB | External Database | Details |
|---|---|---|
| Ala 75 | Ser 452 | conflict |
| Ala 78 | Lys 455 | conflict |
| Ala 115 | Thr 493 | conflict |
| Ser 123 | Cys 500 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 26752.4 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 1239.0 | |
| All* | Total formula weight | 27991.3 |
