6H3K
Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Dual specificity protein kinase TTK | polymer | 279 | 32245.1 | 1 | UniProt (P33981) Pfam (PF00069) In PDB | Homo sapiens (Human) | Phosphotyrosine picked threonine-protein kinase,PYT |
| 2 | A | ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine | non-polymer | 446.5 | 1 | Chemie (FMW) | |||
| 3 | A | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL | non-polymer | 310.4 | 1 | Chemie (7PE) | |||
| 4 | water | water | 18.0 | 37 | Chemie (HOH) |
Sequence modifications
A: 519 - 794 (UniProt: P33981)
| PDB | External Database | Details |
|---|---|---|
| Gln 516 | - | expression tag |
| Ser 517 | - | expression tag |
| Met 518 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 32245.1 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 756.9 | |
| All* | Total formula weight | 33002.0 |
