5EH0
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
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 | N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | non-polymer | 417.5 | 1 | Chemie (5NW) | |||
3 | A | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
4 | water | water | 18.0 | 31 | Chemie (HOH) |
Sequence modifications
A: 516 - 794 (UniProt: P33981)
PDB | External Database | Details |
---|---|---|
Gln 516 | Glu 516 | conflict |
Ser 517 | Cys 517 | conflict |
Met 518 | Ile 518 | conflict |
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 | 495.6 | |
All* | Total formula weight | 32740.7 |