4CRG
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, D, E (A) | GLYCEROL | non-polymer | 92.1 | 4 | Chemie (GOL) | |||
| 3 | F (A) | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide | non-polymer | 382.4 | 1 | Chemie (J4X) | |||
| 4 | G, H, I, J (A) | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
| 5 | K (A) | water | water | 18.0 | 333 | 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 | 9 |
| Total formula weight | 1135.0 | |
| All* | Total formula weight | 27887.4 |
