5EHO
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 | 313 | 36115.3 | 1 | UniProt (P33981) Pfam (PF00069) In PDB | Homo sapiens (Human) | Phosphotyrosine picked threonine-protein kinase,PYT |
2 | A | ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine | non-polymer | 429.5 | 1 | Chemie (5O1) | |||
3 | A | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
4 | water | water | 18.0 | 67 | Chemie (HOH) |
Sequence modifications
A: 519 - 808 (UniProt: P33981)
PDB | External Database | Details |
---|---|---|
Met 496 | - | initiating methionine |
His 497 | - | expression tag |
His 498 | - | expression tag |
His 499 | - | expression tag |
His 500 | - | expression tag |
His 501 | - | expression tag |
His 502 | - | expression tag |
Ser 503 | - | expression tag |
Ser 504 | - | expression tag |
Gly 505 | - | expression tag |
Val 506 | - | expression tag |
Asp 507 | - | expression tag |
Leu 508 | - | expression tag |
Gly 509 | - | expression tag |
Thr 510 | - | expression tag |
Glu 511 | - | expression tag |
Asn 512 | - | expression tag |
Leu 513 | - | expression tag |
Tyr 514 | - | expression tag |
Phe 515 | - | expression tag |
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 | 36115.3 | |
Non-Polymers* | Number of molecules | 2 |
Total formula weight | 507.6 | |
All* | Total formula weight | 36622.9 |