4CRE
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 XI | polymer | 238 | 26766.4 | 1 | UniProt (P03951) Pfam (PF00089) In PDB | HOMO SAPIENS (HUMAN) | FXI, PLASMA THROMBOPLASTIN ANTECEDENT, PTA, COAGULATION FACTOR XIA LIGHT CHAIN |
| 2 | A | 6-chloro-4-methyl-1H-quinolin-2-one | non-polymer | 193.6 | 1 | Chemie (MVN) | |||
| 3 | A | SULFATE ION | non-polymer | 96.1 | 8 | Chemie (SO4) | |||
| 4 | water | water | 18.0 | 287 | 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 |
| Glu 129 | Asp 506 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 26766.4 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 962.1 | |
| All* | Total formula weight | 27728.5 |
