Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T91761 | Target Info | |||
| Target Name | T-cell-specific kinase (ITK) | ||||
| Synonyms | Tyrosine kinase ITK; Inducible T cell kinase; EMT | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ITK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-[(8-Phenylthieno[2,3-H]quinazolin-2-Yl)amino]benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C2=CC3=C(S2)C=CC4=CN=C(N=C43)NC5=CC(=CC=C5)S(=O)(=O)N | ||||
| InChI | 1S/C22H16N4O2S2/c23-30(27,28)17-8-4-7-16(11-17)25-22-24-13-15-9-10-19-18(21(15)26-22)12-20(29-19)14-5-2-1-3-6-14/h1-13H,(H2,23,27,28)(H,24,25,26) | ||||
| InChIKey | ZSSGEBJSMMYEMX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 53245699 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3QGW Crystal Structure of ITK kinase bound to an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
IDPSELTFVQ
367 EIGSGQFGLV377 HLGYWLNKDK387 VAIKTIKEGS397 MSEDDFIEEA407 EVMMKLSHPK 417 LVQLYGVCLE427 QAPICLVFEF437 MEHGCLSDYL447 RTQRGLFAAE457 TLLGMCLDVC 467 EGMAYLEEAC477 VIHRDLAARN487 CLVGENQVIK497 VSDFGFPVKW524 ASPEVFSFSR 534 YSSKSDVWSF544 GVLMWEVFSE554 GKIPYENRSN564 SEVVEDISTG574 FRLYKPRLAS 584 THVYQIMNHC594 WKERPEDRPA604 FSRLLRQLAE614 IAES
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| PDB ID: 3QGY Crystal structure of ITK inhibitor complex | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
HMVIDPSELT
364 FVQEIGSGQF374 GLVHLGYWLN384 KDKVAIKTIK394 EGSMSEDDFI404 EEAEVMMKLS 414 HPKLVQLYGV424 CLEQAPICLV434 FEFMEHGCLS444 DYLRTQRGLF454 AAETLLGMCL 464 DVCEGMAYLE474 EACVIHRDLA484 ARNCLVGENQ494 VIKVSDFGPV522 KWASPEVFSF 532 SRYSSKSDVW542 SFGVLMWEVF552 SEGKIPYENR562 SNSEVVEDIS572 TGFRLYKPRL 582 ASTHVYQIMN592 HCWKERPEDR602 PAFSRLLRQL612 AEIAES
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery and structure-activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors. J Med Chem. 2011 Apr 14;54(7):2341-50. | ||||
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