4CRB
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 | 26752.4 | 1 | UniProt (P03951) Pfam (PF00089) In PDB | HOMO SAPIENS (HUMAN) | FXI, PLASMA THROMBOPLASTIN ANTECEDENT, PTA, COAGULATION FACTOR XIA LIGHT CHAIN |
2 | A | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
3 | A | N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide | non-polymer | 558.0 | 1 | Chemie (7P0) | |||
4 | A | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
5 | water | water | 18.0 | 122 | 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 | 7 |
Total formula weight | 1126.4 | |
All* | Total formula weight | 27878.8 |