4CR5
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 XIA | polymer | 238 | 26752.4 | 1 | UniProt (P03951) Pfam (PF00089) | HOMO SAPIENS (HUMAN) | FXI, PLASMA THROMBOPLASTIN ANTECEDENT, PTA, COAGULATION FACTOR XIA LIGHT CHAIN |
| 2 | B (A) | 6-chloroquinolin-2(1H)-one | non-polymer | 179.6 | 1 | Chemie (0TU) | |||
| 3 | C, D, E, F, G... (A) | SULFATE ION | non-polymer | 96.1 | 7 | Chemie (SO4) | |||
| 4 | J (A) | water | water | 18.0 | 197 | 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 | 8 |
| Total formula weight | 852.0 | |
| All* | Total formula weight | 27604.4 |
