4MF1
ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Tyrosine-protein kinase ITK/TSK | polymer | 266 | 30116.4 | 2 | UniProt (Q08881) Pfam (PF07714) In PDB | Homo sapiens (human) | Interleukin-2-inducible T-cell kinase, IL-2-inducible T-cell kinase, Kinase EMT, T-cell-specific kinase, Tyrosine-protein kinase Lyk |
| 2 | A, B | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide | non-polymer | 417.5 | 2 | Chemie (29Y) | |||
| 3 | water | water | 18.0 | 280 | Chemie (HOH) |
Sequence modifications
A, B: 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 | 2 |
| Total formula weight | 60232.8 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 835.1 | |
| All* | Total formula weight | 61067.9 |
