4BDI
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | SERINE/THREONINE-PROTEIN KINASE CHK2 | polymer | 329 | 37111.8 | 1 | UniProt (O96017) Pfam (PF00069) | HOMO SAPIENS (HUMAN) | CHK2 CHECKPOINT HOMOLOG, CDS1 HOMOLOG, HUCDS1, HCDS1, CHECKPOINT KINASE 2 |
| 2 | B (A) | 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide | non-polymer | 261.3 | 1 | Chemie (HAU) | |||
| 3 | C (A) | NITRATE ION | non-polymer | 62.0 | 1 | Chemie (NO3) | |||
| 4 | D (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 5 | E, F, G, H, I... (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 7 | Chemie (EDO) | |||
| 6 | L (A) | water | water | 18.0 | 53 | Chemie (HOH) |
Sequence modifications
A: 210 - 531 (UniProt: O96017)
| PDB | External Database | Details |
|---|---|---|
| Gly 203 | - | expression tag |
| Pro 204 | - | expression tag |
| Leu 205 | - | expression tag |
| Gly 206 | - | expression tag |
| Ser 207 | - | expression tag |
| His 208 | - | expression tag |
| Met 209 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 37111.8 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 793.3 | |
| All* | Total formula weight | 37905.1 |
