4BI1
Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor
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 | 36115.3 | 1 | UniProt (P33981) Pfam (PF00069) | HOMO SAPIENS (HUMAN) | MONOPOLAR SPINDLE KINASE 1, PHOSPHOTYROSINE PICKED THREONINE PYT |
| 2 | B, C, F, I (A) | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL | non-polymer | 310.4 | 4 | Chemie (7PE) | |||
| 3 | D (A) | thieno[3,2-c][2,6]naphthyridine | non-polymer | 186.2 | 1 | Chemie (ZO6) | |||
| 4 | E, G, H, J (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 4 | Chemie (EDO) | |||
| 5 | K (A) | water | water | 18.0 | 21 | 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 | 36115.3 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 1676.0 | |
| All* | Total formula weight | 37791.3 |
