4C4E
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 (A) | DUAL SPECIFICITY PROTEIN KINASE TTK | polymer | 313 | 36195.2 | 1 | UniProt (P33981) Pfam (PF00069) | HOMO SAPIENS (HUMAN) | PHOSPHOTYROSINE PICKED THREONINE-PROTEIN KINASE, PYT, |
| 2 | B (A) | N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | non-polymer | 335.4 | 1 | Chemie (4T9) | |||
| 3 | C (A) | PENTAETHYLENE GLYCOL | non-polymer | 238.3 | 1 | Chemie (1PE) | |||
| 4 | D, E, F, G (A) | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL | non-polymer | 310.4 | 4 | Chemie (7PE) | |||
| 5 | H (A) | water | water | 18.0 | 38 | 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 | 6 |
| Total formula weight | 1815.2 | |
| All* | Total formula weight | 38010.4 |
