3MJ1
X-ray crystal structure of ITK complexed with inhibitor RO5191614
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Tyrosine-protein kinase ITK/TSK | polymer | 266 | 30116.4 | 1 | UniProt (Q08881) Pfam (PF07714) | Homo sapiens (human) | T-cell-specific kinase, Tyrosine-protein kinase Lyk, Kinase EMT |
| 2 | B (A) | 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one | non-polymer | 437.5 | 1 | Chemie (614) | |||
| 3 | C (A) | water | water | 18.0 | 86 | Chemie (HOH) |
Sequence modifications
A: 357 - 620 (UniProt: Q08881)
| PDB | External Database | Details |
|---|---|---|
| Gly 355 | - | expression tag |
| Ser 356 | - | expression tag |
| Ser 477 | Cys 477 | engineered mutation |
| Ala 614 | Glu 614 | engineered mutation |
| Ala 617 | Glu 617 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 30116.4 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 437.5 | |
| All* | Total formula weight | 30554.0 |
