4CFN
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, C (A, C) | CYCLIN-DEPENDENT KINASE 2 | polymer | 302 | 34354.8 | 2 | UniProt (P24941) Pfam (PF00069) | HOMO SAPIENS (HUMAN) | CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE |
| 2 | B, D (B, D) | CYCLIN-A2 | polymer | 258 | 29624.3 | 2 | UniProt (P20248) Pfam (PF00134) Pfam (PF02984) | HOMO SAPIENS (HUMAN) | CYCLIN-A |
| 3 | E, G (A, C) | 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine | non-polymer | 315.3 | 2 | Chemie (JYM) | |||
| 4 | F, H (B, D) | 2,3-DIHYDROXY-1,4-DITHIOBUTANE | non-polymer | 154.3 | 2 | Chemie (DTT) | |||
| 5 | I, J, K, L (A, B, C, D) | water | water | 18.0 | 555 | Chemie (HOH) |
Sequence modifications
A, C: 1 - 298 (UniProt: P24941)
| PDB | External Database | Details |
|---|---|---|
| Gly -3 | - | expression tag |
| Pro -2 | - | expression tag |
| Gly -1 | - | expression tag |
| Ser 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 127958.1 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 939.1 | |
| All* | Total formula weight | 128897.2 |
