4C4J
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
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 | 36195.2 | 1 | UniProt (P33981) Pfam (PF00069) In PDB | HOMO SAPIENS (HUMAN) | PHOSPHOTYROSINE PICKED THREONINE-PROTEIN KINASE, PYT, MONOPOLAR SPINDLE KINASE |
2 | A | tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | non-polymer | 504.0 | 1 | Chemie (X21) | |||
3 | water | water | 18.0 | 11 | Chemie (HOH) |
Sequence modifications
A: 519 - 808 (UniProt: P33981)
PDB | External Database | Details |
---|---|---|
Met 496 | - | expression tag |
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 | 36195.2 | |
Non-Polymers* | Number of molecules | 1 |
Total formula weight | 504.0 | |
All* | Total formula weight | 36699.2 |