3QGY
Crystal structure of ITK inhibitor complex
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 | 286 | 32494.1 | 2 | UniProt (Q08881) Pfam (PF07714) In PDB | Homo sapiens (human) | Kinase EMT, T-cell-specific kinase, Tyrosine-protein kinase Lyk |
2 | A | 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide | non-polymer | 432.5 | 1 | Chemie (PQC) | |||
3 | B | N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide | non-polymer | 404.5 | 1 | Chemie (L7O) | |||
4 | water | water | 18.0 | 509 | Chemie (HOH) |
Sequence modifications
A, B: 357 - 620 (UniProt: Q08881)
PDB | External Database | Details |
---|---|---|
Met 335 | - | expression tag |
Gly 336 | - | expression tag |
Ser 337 | - | expression tag |
Ser 338 | - | expression tag |
His 339 | - | expression tag |
His 340 | - | expression tag |
His 341 | - | expression tag |
His 342 | - | expression tag |
His 343 | - | expression tag |
His 344 | - | expression tag |
Ser 345 | - | expression tag |
Ser 346 | - | expression tag |
Gly 347 | - | expression tag |
Leu 348 | - | expression tag |
Val 349 | - | expression tag |
Pro 350 | - | expression tag |
Arg 351 | - | expression tag |
Gly 352 | - | expression tag |
Ser 353 | - | expression tag |
Leu 354 | - | expression tag |
His 355 | - | expression tag |
Met 356 | - | expression tag |
Lys 394 | Arg 394 | conflict |
Ser 397 | Ala 397 | conflict |
Asp 401 | Glu 401 | conflict |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 64988.2 | |
Non-Polymers* | Number of molecules | 2 |
Total formula weight | 837.0 | |
All* | Total formula weight | 65825.2 |