4CRA
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 (A) | COAGULATION FACTOR XI | polymer | 238 | 26752.4 | 1 | UniProt (P03951) Pfam (PF00089) | HOMO SAPIENS (HUMAN) | FXI, PLASMA THROMBOPLASTIN ANTECEDENT, PTA, COAGULATION FACTOR XIA LIGHT CHAIN |
| 2 | B, C (A) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 3 | D (A) | N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide | non-polymer | 507.5 | 1 | Chemie (XJ8) | |||
| 4 | E, F, G (A) | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
| 5 | H (A) | water | water | 18.0 | 215 | Chemie (HOH) |
Sequence modifications
A: 16 - 245 (UniProt: P03951)
| PDB | External Database | Details |
|---|---|---|
| Ala 75 | Ser 452 | engineered mutation |
| Ala 78 | Lys 455 | engineered mutation |
| Ala 115 | Thr 493 | engineered mutation |
| Ser 123 | Cys 500 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 26752.4 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 979.9 | |
| All* | Total formula weight | 27732.3 |
