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 | Staurosporine | Ligand Info | |||
| Canonical SMILES | CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC | ||||
| InChI | 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | ||||
| InChIKey | HKSZLNNOFSGOKW-FYTWVXJKSA-N | ||||
| PubChem Compound ID | 44259 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1SM2 Crystal structure of the phosphorylated Interleukin-2 tyrosine kinase catalytic domain | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
VIDPSELTFV
366 QEIGSGQFGL376 VHLGYWLNKD386 KVAIKTIREG396 AMSEEDFIEE406 AEVMMKLSHP 416 KLVQLYGVCL426 EQAPICLVFE436 FMEHGCLSDY446 LRTQRGLFAA456 ETLLGMCLDV 466 CEGMAYLEEA476 CVIHRDLAAR486 NCLVGENQVI496 KVSDFGPVKW524 ASPEVFSFSR 534 YSSKSDVWSF544 GVLMWEVFSE554 GKIPYENRSN564 SEVVEDISTG574 FRLYKPRLAS 584 THVYQIMNHC594 WKERPEDRPA604 FSRLLRQLAE614 IAESG
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| PDB ID: 1SNU CRYSTAL STRUCTURE OF THE UNPHOSPHORYLATED INTERLEUKIN-2 TYROSINE KINASE CATALYTIC DOMAIN | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
VIDPSELTFV
366 QEIGSGQFGL376 VHLGYWLNKD386 KVAIKTIREG396 AMSEEDFIEE406 AEVMMKLSHP 416 KLVQLYGVCL426 EQAPICLVFE436 FMEHGCLSDY446 LRTQRGLFAA456 ETLLGMCLDV 466 CEGMAYLEEA476 CVIHRDLAAR486 NCLVGENQVI496 KVSDFGPVKW524 ASPEVFSFSR 534 YSSKSDVWSF544 GVLMWEVFSE554 GKIPYENRSN564 SEVVEDISTG574 FRLYKPRLAS 584 THVYQIMNHC594 WKERPEDRPA604 FSRLLRQLAE614 IAESG
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ILE369
3.074
GLY370
3.888
SER371
4.970
VAL377
3.755
ALA389
3.160
LYS391
3.500
VAL419
4.235
PHE435
3.421
GLU436
3.006
PHE437
3.357
MET438
2.482
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of interleukin-2 tyrosine kinase and their implications for the design of selective inhibitors. J Biol Chem. 2004 Apr 30;279(18):18727-32. | ||||
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