4CRC
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 | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide | non-polymer | 541.0 | 1 | Chemie (OTM) | |||
| 3 | A | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 4 | water | water | 18.0 | 195 | 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 | 2 |
| Total formula weight | 637.0 | |
| All* | Total formula weight | 27403.4 |
