Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | 4-(Carbamoylamino)-1-[7-(Propan-2-Yloxy)naphthalen-1-Yl]-1h-Pyrazole-3-Carboxamide | Ligand Info | |||
Canonical SMILES | CC(C)OC1=CC2=C(C=CC=C2N3C=C(C(=N3)C(=O)N)NC(=O)N)C=C1 | ||||
InChI | 1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25) | ||||
InChIKey | GYKHVLWAQGEZTM-UHFFFAOYSA-N | ||||
PubChem Compound ID | 73386655 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4M15 Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] and ADP | ||||||
Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [1] |
PDB Sequence |
KWVIDPSELT
364 FVQEIGSGQF374 GLVHLGYWLN384 KDKVAIKTIR394 EGAMSEEDFI404 EEAEVMMKLS 414 HPKLVQLYGV424 CLEQAPICLV434 FEFMEHGCLS444 DYLRTQRGLF454 AAETLLGMCL 464 DVCEGMAYLE474 EACVIHRDLA484 ARNCLVGENQ494 VIKVSDFGMT504 RFVLDDQYTS 514 STGTKFPVKW524 ASPEVFSFSR534 YSSKSDVWSF544 GVLMWEVFSE554 GKIPYENRSN 564 SEVVEDISTG574 FRLYKPRLAS584 THVYQIMNHC594 WRERPEDRPA604 FSRLLRQLAE 614 IAE
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TRP356
3.999
PHE403
3.324
GLU406
3.690
ALA407
3.560
MET410
2.812
MET411
3.557
LEU413
3.656
VAL419
2.776
GLN420
3.579
LEU421
2.956
TYR422
4.345
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PDB ID: 4M14 Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] | ||||||
Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [1] |
PDB Sequence |
KWVIDPSELT
364 FVQEIGSGQF374 GLVHLGYWLN384 KDKVAIKTIR394 EGAMSEEDFI404 EEAEVMMKLS 414 HPKLVQLYGV424 CLEQAPICLV434 FEFMEHGCLS444 DYLRTQRGLF454 AAETLLGMCL 464 DVCEGMAYLE474 EACVIHRDLA484 ARNCLVGENQ494 VIKVSDFGMT504 RFVLDDQYTS 514 STGTKFPVKW524 ASPEVFSFSR534 YSSKSDVWSF544 GVLMWEVFSE554 GKIPYENRSN 564 SEVVEDISTG574 FRLYKPRLAS584 THVYQIMNHC594 WRERPEDRPA604 FSRLLRQLAE 614 IAE
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TRP356
3.969
ILE369
3.183
GLY370
3.911
SER371
3.907
GLY372
4.328
VAL377
3.787
ALA389
3.336
LYS391
2.869
PHE403
3.268
GLU406
3.642
ALA407
3.443
MET410
2.762
MET411
3.515
LEU413
3.655
VAL419
2.796
GLN420
3.568
LEU421
2.943
TYR422
4.374
GLY423
3.711
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References | Top | ||||
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REF 1 | Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors. Biochem J. 2014 Jun 1;460(2):211-22. |
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