6P5M
Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D | Rho-associated protein kinase 2 | polymer | 405 | 46217.5 | 4 | UniProt (O75116) Pfam (PF00069) In PDB | Homo sapiens (Human) | Rho kinase 2, Rho-associated, coiled-coil-containing protein kinase 2, coiled-coil-containing protein kinase II, ROCK-II, p164 ROCK-2 |
| 2 | A, B | 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one | non-polymer | 315.4 | 2 | Chemie (O1S) | |||
| 3 | water | water | 18.0 | 45 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 18 - 417 (UniProt: O75116)
| PDB | External Database | Details |
|---|---|---|
| Gly 13 | - | expression tag |
| Ala 14 | - | expression tag |
| Met 15 | - | expression tag |
| Gly 16 | - | expression tag |
| Ser 17 | - | expression tag |
| Tyr 270 | Phe 270 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 184869.9 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 630.8 | |
| All* | Total formula weight | 185500.7 |
