Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Sunitinib | Ligand Info | |||||
| Structure Description | X-ray crystal structure of ITK complexed with sunitinib | PDB:3MIY | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGGL376 VHLGYWLNKD386 KVAIKTISEE401 DFIEEAEVMM411 KLSHPKLVQL 421 YGVCLEQAPI431 CLVFEFMEHG441 CLSDYLRTQR451 GLFAAETLLG461 MCLDVCEGMA 471 YLEEASVIHR481 DLAARNCLVG491 ENQVIKVSDF501 PVKWASPEVF530 SFSRYSSKSD 540 VWSFGVLMWE550 VFSEGKIPYE560 NRSNSEVVED570 ISTGFRLYKP580 RLASTHVYQI 590 MNHCWKERPE600 DRPAFSRLLR610 QLAAIAASG
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | 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 | PDB:4M15 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [2] |
| 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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| Ligand Name: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE | Ligand Info | |||||
| Structure Description | ITK kinase domain with compound GNE-9822 | PDB:4PQN | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [3] |
| PDB Sequence |
VIDPSELTFV
366 QEIGSGGLVH378 LGYWLNKDKV388 AIKTIREGAM398 SEEDFIEEAE408 VMMKLSHPKL 418 VQLYGVCLEQ428 APICLVFEFM438 EHGCLSDYLR448 TQRGLFAAET458 LLGMCLDVCE 468 GMAYLEEASV478 IHRDLAARNC488 LVGENQVIKV498 SDFGFPVKWA525 SPEVFSFSRY 535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS565 EVVEDISTGF575 RLYKPRLAST 585 HVYQIMNHCW595 KERPEDRPAF605 SRLLRQLAAI615
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P4G or .P4G2 or .P4G3 or :3P4G;style chemicals stick;color identity;select .A:415 or .A:416 or .A:417 or .A:468 or .A:471 or .A:472 or .A:475 or .A:609; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | Crystal structure of the phosphorylated Interleukin-2 tyrosine kinase catalytic domain | PDB:1SM2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STU or .STU2 or .STU3 or :3STU;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:377 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:441 or .A:442 or .A:486 or .A:487 or .A:488 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[(8-Phenylthieno[2,3-H]quinazolin-2-Yl)amino]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of ITK kinase bound to an inhibitor | PDB:3QGW | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQC or .PQC2 or .PQC3 or :3PQC;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:377 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:441 or .A:442 or .A:486 or .A:489 or .A:499; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-{4-Amino-1-[(3r)-1-Propanoylpiperidin-3-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-N-[4-(Propan-2-Yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complext with compound 40 | PDB:4HCU | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | Yes | [6] |
| PDB Sequence |
WVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIRE395 GAMSEEDFIE405 EAEVMMKLSH 415 PKLVQLYGVC425 LEQAPICLVF435 EFMEHGCLSD445 YLRTQRGLFA455 AETLLGMCLD 465 VCEGMAYLEE475 ACVIHRDLAA485 RNCLVGENQV495 IKVSDFGMTR505 FVLDDQYTSS 515 TGTKFPVKWA525 SPEVFSFSRY535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS 565 EVVEDISTGF575 RLYKPRLAST585 HVYQIMNHCW595 RERPEDRPAF605 SRLLRQLAEI 615 AES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13L or .13L2 or .13L3 or :313L;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:374 or .A:377 or .A:389 or .A:391 or .A:393 or .A:397 or .A:398 or .A:419 or .A:433 or .A:435 or .A:436 or .A:437 or .A:438 or .A:441 or .A:442 or .A:444 or .A:445 or .A:489 or .A:499 or .A:500 or .A:503 or .A:506 or .A:507; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE369
3.653
GLY370
4.019
SER371
3.717
PHE374
4.005
VAL377
3.730
ALA389
3.452
LYS391
2.801
ILE393
3.699
ALA397
4.368
MET398
3.832
VAL419
4.077
LEU433
4.036
PHE435
3.425
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| Ligand Name: 3-{1-[(3r)-1-Acryloylpiperidin-3-Yl]-4-Amino-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-N-(3-Tert-Butylphenyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complex with compound 52 | PDB:4HCT | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [6] |
| PDB Sequence |
GKWVIDPSEL
363 TFVQEIGSGQ373 FGLVHLGYWL383 NKDKVAIKTI393 REGAMSEEDF403 IEEAEVMMKL 413 SHPKLVQLYG423 VCLEQAPICL433 VFEFMEHGCL443 SDYLRTQRGL453 FAAETLLGMC 463 LDVCEGMAYL473 EEACVIHRDL483 AARNCLVGEN493 QVIKVSDFGM503 TRFVLDDQYT 513 SSTGTKFPVK523 WASPEVFSFS533 RYSSKSDVWS543 FGVLMWEVFS553 EGKIPYENRS 563 NSEVVEDIST573 GFRLYKPRLA583 STHVYQIMNH593 CWRERPEDRP603 AFSRLLRQLA 613 EIAES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .18R or .18R2 or .18R3 or :318R;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:377 or .A:389 or .A:391 or .A:393 or .A:398 or .A:419 or .A:433 or .A:435 or .A:436 or .A:437 or .A:438 or .A:441 or .A:442 or .A:444 or .A:445 or .A:489 or .A:499 or .A:500 or .A:503 or .A:504 or .A:506 or .A:507; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE369
3.689
GLY370
3.948
SER371
3.399
GLY372
4.506
GLN373
3.692
PHE374
3.541
VAL377
3.785
ALA389
3.467
LYS391
3.198
ILE393
3.595
MET398
3.814
VAL419
3.984
LEU433
3.590
PHE435
3.495
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| Ligand Name: 3-{4-Amino-1-[(3s)-1-Propanoylpiperidin-3-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-N-[4-(Propan-2-Yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complex with compound 53 | PDB:4HCV | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [6] |
| PDB Sequence |
WVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIRE395 GAMSEEDFIE405 EAEVMMKLSH 415 PKLVQLYGVC425 LEQAPICLVF435 EFMEHGCLSD445 YLRTQRGLFA455 AETLLGMCLD 465 VCEGMAYLEE475 ACVIHRDLAA485 RNCLVGENQV495 IKVSDFGMTR505 FVLDDQYTSS 515 TGTKFPVKWA525 SPEVFSFSRY535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS 565 EVVEDISTGF575 RLYKPRLAST585 HVYQIMNHCW595 RERPEDRPAF605 SRLLRQLAEI 615 AES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13J or .13J2 or .13J3 or :313J;style chemicals stick;color identity;select .A:369 or .A:370 or .A:374 or .A:377 or .A:389 or .A:391 or .A:393 or .A:397 or .A:398 or .A:419 or .A:433 or .A:435 or .A:436 or .A:437 or .A:438 or .A:441 or .A:442 or .A:444 or .A:445 or .A:486 or .A:489 or .A:499 or .A:500 or .A:503 or .A:506 or .A:507; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE369
3.316
GLY370
3.722
PHE374
3.531
VAL377
4.138
ALA389
3.466
LYS391
2.757
ILE393
3.631
ALA397
4.366
MET398
3.866
VAL419
4.052
LEU433
3.991
PHE435
3.391
GLU436
2.785
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| Ligand Name: 4-(Carbamoylamino)-1-[7-(Propan-2-Yloxy)naphthalen-1-Yl]-1h-Pyrazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | 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 | PDB:4M15 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWS or .QWS2 or .QWS3 or :3QWS;style chemicals stick;color identity;select .A:356 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:413 or .A:419 or .A:420 or .A:421 or .A:422 or .A:423 or .A:424 or .A:435 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:503 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(Carbamoylamino)-1-(Naphthalen-1-Yl)-1h-Pyrazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide] | PDB:4M0Y | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
WVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIRE395 GAMSEEDFIE405 EAEVMMKLSH 415 PKLVQLYGVC425 LEQAPICLVF435 EFMEHGCLSD445 YLRTQRGLFA455 AETLLGMCLD 465 VCEGMAYLEE475 ACVIHRDLAA485 RNCLVGENQV495 IKVSDFGMTR505 FVLDDQYTSS 515 TGTKFPVKWA525 SPEVFSFSRY535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS 565 EVVEDISTGF575 RLYKPRLAST585 HVYQIMNHCW595 RERPEDRPAF605 SRLLRQLAEI 615 AES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M0Y or .M0Y2 or .M0Y3 or :3M0Y;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:372 or .A:377 or .A:389 or .A:391 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:412 or .A:413 or .A:419 or .A:420 or .A:421 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:486 or .A:489 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:503 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE369
3.887
GLY370
3.662
SER371
3.222
GLY372
3.570
VAL377
3.724
ALA389
3.399
LYS391
3.471
PHE403
3.201
GLU406
3.884
ALA407
3.504
MET410
2.869
MET411
3.772
LYS412
4.676
LEU413
3.071
VAL419
2.853
GLN420
3.321
LEU421
3.053
PHE435
3.667
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| Ligand Name: 4-(Carbamoylamino)-1-(7-Propoxynaphthalen-1-Yl)-1h-Pyrazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complex with compound 8 [4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide] | PDB:4M13 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| 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 IAES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1E0 or .1E02 or .1E03 or :31E0;style chemicals stick;color identity;select .A:356 or .A:402 or .A:403 or .A:404 or .A:406 or .A:407 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:418 or .A:419 or .A:420 or .A:421 or .A:422 or .A:423 or .A:424 or .A:433 or .A:435 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:503 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP356
2.945
ASP402
4.547
PHE403
2.531
ILE404
4.317
GLU406
3.007
ALA407
2.873
MET410
1.906
MET411
3.075
LYS412
4.245
LEU413
2.195
SER414
4.434
LEU418
4.814
VAL419
1.934
GLN420
2.863
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| Ligand Name: 4-(Carbamoylamino)-1-(7-Methoxynaphthalen-1-Yl)-1h-Pyrazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complex with compound 5 {4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide} | PDB:4M0Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| 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 IAES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M0Z or .M0Z2 or .M0Z3 or :3M0Z;style chemicals stick;color identity;select .A:356 or .A:369 or .A:370 or .A:371 or .A:372 or .A:377 or .A:389 or .A:391 or .A:402 or .A:403 or .A:404 or .A:406 or .A:407 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:418 or .A:419 or .A:420 or .A:421 or .A:423 or .A:424 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:486 or .A:489 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:503 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP356
3.617
ILE369
3.010
GLY370
3.114
SER371
3.045
GLY372
4.441
VAL377
4.003
ALA389
3.358
LYS391
2.655
ASP402
4.486
PHE403
2.306
ILE404
4.036
GLU406
2.944
ALA407
2.956
MET410
1.799
MET411
3.248
LYS412
4.339
LEU413
2.230
SER414
4.477
LEU418
4.875
VAL419
1.943
GLN420
3.244
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|||||
| Ligand Name: 4-(Carbamoylamino)-1-(7-Ethoxynaphthalen-1-Yl)-1h-Pyrazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of ITK in complex with compound 7 [4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide] | PDB:4M12 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
| 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 IAES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1YZ or .1YZ2 or .1YZ3 or :31YZ;style chemicals stick;color identity;select .A:356 or .A:402 or .A:403 or .A:404 or .A:406 or .A:407 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:418 or .A:419 or .A:420 or .A:421 or .A:422 or .A:423 or .A:424 or .A:435 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:503 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP356
2.756
ASP402
4.605
PHE403
2.580
ILE404
4.144
GLU406
2.945
ALA407
2.819
MET410
1.830
MET411
3.164
LYS412
4.367
LEU413
2.228
SER414
4.435
LEU418
4.966
VAL419
1.850
GLN420
3.581
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| Ligand Name: (2z)-4-(Dimethylamino)-N-{7-Fluoro-4-[(2-Methylphenyl)amino]imidazo[1,5-A]quinoxalin-8-Yl}-N-Methylbut-2-Enamide | Ligand Info | |||||
| Structure Description | Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline | PDB:3T9T | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [7] |
| PDB Sequence |
WVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIRE395 GAMSEEDFIE405 EAEVMMKLSH 415 PKLVQLYGVC425 LEQAPICLVT435 EFMEHGCLSD445 YLRTQRGLFA455 AETLLGMCLD 465 VCEGMAYLEE475 ACVIHRDLAA485 RNCLVGENQV495 IKVSDFGMTR505 FVLDDQYTSS 515 TGTKFPVKWA525 SPEVFSFSRY535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS 565 EVVEDISTGF575 RLYKPRLAST585 HVYQIMNHCW595 RERPEDRPAF605 SRLLRQLAEI 615 AES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IAQ or .IAQ2 or .IAQ3 or :3IAQ;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:372 or .A:377 or .A:389 or .A:390 or .A:391 or .A:419 or .A:433 or .A:434 or .A:435 or .A:436 or .A:437 or .A:438 or .A:441 or .A:442 or .A:445 or .A:486 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE369
3.146
GLY370
3.898
SER371
3.050
GLY372
3.485
VAL377
3.526
ALA389
3.237
ILE390
4.138
LYS391
3.589
VAL419
4.434
LEU433
3.561
VAL434
4.609
|
|||||
| Ligand Name: N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6,6-Dimethyl-4,5,6,7-Tetrahydro-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain with compound GNE-9822 | PDB:4PQN | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [3] |
| PDB Sequence |
VIDPSELTFV
366 QEIGSGGLVH378 LGYWLNKDKV388 AIKTIREGAM398 SEEDFIEEAE408 VMMKLSHPKL 418 VQLYGVCLEQ428 APICLVFEFM438 EHGCLSDYLR448 TQRGLFAAET458 LLGMCLDVCE 468 GMAYLEEASV478 IHRDLAARNC488 LVGENQVIKV498 SDFGFPVKWA525 SPEVFSFSRY 535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS565 EVVEDISTGF575 RLYKPRLAST 585 HVYQIMNHCW595 KERPEDRPAF605 SRLLRQLAAI615
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2W6 or .2W62 or .2W63 or :32W6;style chemicals stick;color identity;select .A:367 or .A:369 or .A:377 or .A:379 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:489 or .A:499 or .A:500; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one | Ligand Info | |||||
| Structure Description | X-ray crystal structure of ITK complexed with inhibitor RO5191614 | PDB:3MJ1 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGGL376 VHLGYWLNKD386 KVAIKTIEEA407 EVMMKLSHPK417 LVQLYGVCLE 427 QAPICLVFEF437 MEHGCLSDYL447 RTQRGLFAAE457 TLLGMCLDVC467 EGMAYLEEAS 477 VIHRDLAARN487 CLVGENQVIK497 VSDFPVKWAS526 PEVFSFSRYS536 SKSDVWSFGV 546 LMWEVFSEGK556 IPYERSNSEV567 VEDISTGFRL577 YKPRLASTHV587 YQIMNHCWKE 597 RPEDRPAFSR607 LLRQLAAI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .614 or .6142 or .6143 or :3614;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:372 or .A:377 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:445 or .A:489 or .A:499; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[3-(4-Methoxyphenyl)-2-(1h-Thieno[3,2-C]pyrazol-3-Yl)-1h-Indol-6-Yl]pentan-3-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 542 | PDB:3V5L | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [8] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGGL376 VHLGYWLNKD386 KVAIKTIMSE400 EDFIEEAEVM410 MKLSHPKLVQ 420 LYGVCLEQAP430 ICLVFEFMEH440 GCLSDYLRTQ450 RGLFAAETLL460 GMCLDVCEGM 470 AYLEEACVIH480 RDLAARNCLV490 GENQVIKVSD500 FGMTPVKWAS526 PEVFSFSRYS 536 SKSDVWSFGV546 LMWEVFSEGK556 IPYENRSNSE566 VVEDISTGFR576 LYKPRLASTH 586 VYQIMNHCWK596 ERPEDRPAFS606 RLLRQLAEIA616
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0G1 or .0G12 or .0G13 or :30G1;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:377 or .A:379 or .A:389 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[5-({5-[(4-Acetylpiperazin-1-Yl)carbonyl]-4-Methoxy-2-Methylphenyl}sulfanyl)-1,3-Thiazol-2-Yl]-4-({[(1s)-1,2,2-Trimethylpropyl]amino}methyl)benzamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of ITK complexed with inhibitor BMS-509744 | PDB:3MJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
VIDPSELTFV
366 QEIGSGQFGL376 VHLGYWLNKD386 KVAIKTIREG396 AMSEEDFIEE406 AEVMMKLSHP 416 KLVQLYGVCL426 EQAPICLVFE436 FMEHGCLSDY446 LRTQRGLFAA456 ETLLGMCLDV 466 CEGMAYLEEA476 SVIHRDLAAR486 NCLVGENQVI496 KVSDFGMTRF506 VLDDQYTSST 516 GTKFPVKWAS526 PEVFSFSRYS536 SKSDVWSFGV546 LMWEVFSEGK556 IPYENRSNSE 566 VVEDISTGFR576 LYKPRLASTH586 VYQIMNHCWK596 ERPEDRPAFS606 RLLRQLAAI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MJG or .MJG2 or .MJG3 or :3MJG;style chemicals stick;color identity;select .A:367 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:377 or .A:379 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:445 or .A:486 or .A:487 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN367
3.840
ILE369
3.366
GLY370
3.744
SER371
3.401
GLY372
3.380
GLN373
4.850
VAL377
3.401
LEU379
4.564
ALA389
3.196
LYS391
3.490
VAL419
4.100
PHE435
3.815
GLU436
3.313
|
|||||
| Ligand Name: 3-{2-[5-(Difluoromethyl)-2h-Thieno[3,2-C]pyrazol-3-Yl]-1h-Indol-6-Yl}pentan-3-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477 | PDB:3V8T | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGLV377 HLGYWLNKDK387 VAIKTIREGA397 MSEEDFIEEA407 EVMMKLSHPK 417 LVQLYGVCLE427 QAPICLVFEF437 MEHGCLSDYL447 RTQRGLFAAE457 TLLGMCLDVC 467 EGMAYLEEAC477 VIHRDLAARN487 CLVGENQVIK497 VSDFGMPVKW524 ASPEVFSFSR 534 YSSKSDVWSF544 GVLMWEVFSE554 GKIPYEVVED570 ISTGFRLYKP580 RLASTHVYQI 590 MNHCWKERPE600 DRPAFSRLLR610 QLAEIAES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .477 or .4772 or .4773 or :3477;style chemicals stick;color identity;select .A:369 or .A:377 or .A:379 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499 or .A:500; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Trans-4-({4-[difluoro(4-Fluorophenyl)methyl]-6-[(5-Methoxy[1,3]thiazolo[5,4-B]pyridin-2-Yl)amino]pyrimidin-2-Yl}amino)cyclohexanol | Ligand Info | |||||
| Structure Description | Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor | PDB:4L7S | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [9] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGQF374 GLVHLGYWLN384 KDKVAIKTIR394 EGAMSEEDFI404 EEAEVMMKLS 414 HPKLVQLYGV424 CLEQAPICLV434 FEFMEHGCLS444 DYLRTQRGLF454 AAETLLGMCL 464 DVCEGMAYLE474 EACVIHRDLA484 ARNCLVGENQ494 VIKVSDFGMT504 PVKWASPEVF 530 SFSRYSSKSD540 VWSFGVLMWE550 VFSEGKIPYE560 NRSNSEVVED570 ISTGFRLYKP 580 RLASTHVYQI590 MNHCWKERPE600 DRPAFSRLLR610 QLAEIAESGL620 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7K or .G7K2 or .G7K3 or :3G7K;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:377 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:445 or .A:446 or .A:449 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE369
3.374
GLY370
3.589
SER371
4.980
VAL377
4.222
ALA389
3.406
LYS391
4.866
VAL419
4.160
PHE435
3.539
GLU436
3.245
PHE437
3.288
MET438
2.730
|
|||||
| Ligand Name: (4as,5ar)-N-{1-[(R)-[(2r)-1,1-Dioxidotetrahydro-2h-Thiopyran-2-Yl](Phenyl)methyl]-1h-Pyrazol-4-Yl}-5,5-Difluoro-5a-Methyl-1,4,4a,5,5a,6-Hexahydrocyclopropa[f]indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | PDB:4RFM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [10] |
| PDB Sequence |
SVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIRE395 GAMSEEDFIE405 EAEVMMKLSH 415 PKLVQLYGVC425 LEQAPICLVF435 EFMEHGCLSD445 YLRTQRGLFA455 AETLLGMCLD 465 VCEGMAYLEE475 ASVIHRDLAA485 RNCLVGENQV495 IKVSDFGMTR505 FPVKWASPEV 529 FSFSRYSSKS539 DVWSFGVLMW549 EVFSEGKIPY559 ENRSNSEVVE569 DISTGFRLYK 579 PRLASTHVYQ589 IMNHCWKERP599 EDRPAFSRLL609 RQLAAIAAS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3P6 or .3P62 or .3P63 or :33P6;style chemicals stick;color identity;select .A:367 or .A:369 or .A:370 or .A:374 or .A:377 or .A:379 or .A:389 or .A:390 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN367
3.861
ILE369
3.625
GLY370
3.940
PHE374
3.620
VAL377
3.388
LEU379
3.957
ALA389
3.371
ILE390
4.675
LYS391
3.529
VAL419
4.073
|
|||||
| Ligand Name: (1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1h-Pyrazol-4-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | 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 | PDB:4MF1 | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [11] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGGL376 VHLGYWLNKD386 KVAIKTIAMS399 EEDFIEEAEV409 MMKLSHPKLV 419 QLYGVCLEQA429 PICLVFEFME439 HGCLSDYLRT449 QRGLFAAETL459 LGMCLDVCEG 469 MAYLEEASVI479 HRDLAARNCL489 VGENQVIKVS499 DFGMPVKWAS526 PEVFSFSRYS 536 SKSDVWSFGV546 LMWEVFSEGK556 IPYENRSNSE566 VVEDISTGFR576 LYKPRLASTH 586 VYQIMNHCWK596 ERPEDRPAFS606 RLLRQLAAIA616 ASG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .29Y or .29Y2 or .29Y3 or :329Y;style chemicals stick;color identity;select .A:367 or .A:369 or .A:377 or .A:387 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(3s)-3-{[4-(Morpholin-4-Ylmethyl)-6-([1,3]thiazolo[5,4-B]pyridin-2-Ylamino)pyrimidin-2-Yl]amino}pyrrolidin-1-Yl]prop-2-En-1-One | Ligand Info | |||||
| Structure Description | Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor | PDB:4KIO | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [12] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGLV377 HLGYWLNKDK387 VAIKTIEEDF403 IEEAEVMMKL413 SHPKLVQLYG 423 VCLEQAPICL433 VFEFMEHGCL443 SDYLRTQRGL453 FAAETLLGMC463 LDVCEGMAYL 473 EEACVIHRDL483 AARNCLVGEN493 QVIKVSDFGM503 TPVKWASPEV529 FSFSRYSSKS 539 DVWSFGVLMW549 EVFSEGKIPY559 ENRSNSEVVE569 DISTGFRLYK579 PRLASTHVYQ 589 IMNHCWKERP599 EDRPAFSRLL609 RQLAEIAESG619
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G5K or .G5K2 or .G5K3 or :3G5K;style chemicals stick;color identity;select .A:369 or .A:370 or .A:377 or .A:389 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:444 or .A:445 or .A:486 or .A:489 or .A:499; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-(5-Phenyl-2h-Thieno[3,2-C]pyrazol-3-Yl)-1h-Indol-6-Yl]pentan-3-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469 | PDB:3V8W | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [8] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGGL376 VHLGYWLNKD386 KVAIKTIRGA397 MSEEDFIEEA407 EVMMKLSHPK 417 LVQLYGVCLE427 QAPICLVFEF437 MEHGCLSDYL447 RTQRGLFAAE457 TLLGMCLDVC 467 EGMAYLEEAC477 VIHRDLAARN487 CLVGENQVIK497 VSDFGPVKWA525 SPEVFSFSRY 535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYERSNSE566 VVEDISTGFR576 LYKPRLASTH 586 VYQIMNHCWK596 ERPEDRPAFS606 RLLRQLAEIA616 ESG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0G2 or .0G22 or .0G23 or :30G2;style chemicals stick;color identity;select .A:369 or .A:377 or .A:379 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Trans-4-({6-[(5-Phenyl-1h-Pyrazol-3-Yl)amino]-4-(Phenylsulfonyl)pyridin-2-Yl}amino)cyclohexanol | Ligand Info | |||||
| Structure Description | ITK kinase domain in complex with inhibitor compound | PDB:4QD6 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [13] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGQF374 GLVHLGYWLN384 KDKVAIKTIS399 EEDFIEEAEV409 MMKLSHPKLV 419 QLYGVCLEQA429 PICLVFEFME439 HGCLSDYLRT449 QRGLFAAETL459 LGMCLDVCEG 469 MAYLEEACVI479 HRDLAARNCL489 VGENQVIKVS499 DFGMTPVKWA525 SPEVFSFSRY 535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYENRSNS565 EVVEDISTGF575 RLYKPRLAST 585 HVYQIMNHCW595 KERPEDRPAF605 SRLLRQLAEI615 AESG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30T or .30T2 or .30T3 or :330T;style chemicals stick;color identity;select .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:486 or .A:489 or .A:499 or .A:500; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-2h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE) | PDB:4PP9 | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [14] |
| PDB Sequence |
SVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIRE395 GAMSEEDFIE405 EAEVMMKLSH 415 PKLVQLYGVC425 LEQAPICLVF435 EFMEHGCLSD445 YLRTQRGLFA455 AETLLGMCLD 465 VCEGMAYLEE475 ACVIHRDLAA485 RNCLVGENQV495 IKVSDFGPVK523 WASPEVFSFS 533 RYSSKSDVWS543 FGVLMWEVFS553 EGKIPYENRS563 NSEVVEDIST573 GFRLYKPRLA 583 STHVYQIMNH593 CWKERPEDRP603 AFSRLLRQLA613 EIAESG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VT or .2VT2 or .2VT3 or :32VT;style chemicals stick;color identity;select .A:367 or .A:369 or .A:377 or .A:379 or .A:387 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:489 or .A:499; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 090 | PDB:3V5J | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [8] |
| PDB Sequence |
GSVIDPSELT
364 FVQEIGSGQG375 LVHLGYWLNK385 DKVAIKTIRE395 GSEEDFIEEA407 EVMMKLSHPK 417 LVQLYGVCLE427 QAPICLVFEF437 MEHGCLSDYL447 RTQRGLFAAE457 TLLGMCLDVC 467 EGMAYLEEAC477 VIHRDLAARN487 CLVGENQVIK497 VSDFGPVKWA525 SPEVFSFSRY 535 SSKSDVWSFG545 VLMWEVFSEG555 KIPYERSNSE566 VVEDISTGRL577 YKPRLASTHV 587 YQIMNHCWKE597 RPEDRPAFSR607 LLRQLAEIAE617 S
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0F2 or .0F22 or .0F23 or :30F2;style chemicals stick;color identity;select .A:369 or .A:370 or .A:371 or .A:377 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:445 or .A:486 or .A:489 or .A:499; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | PDB:4MF0 | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [11] |
| PDB Sequence |
VIDPSELTFV
366 QEIGSGLVHL379 GYWLNKDKVA389 IKTIMSEEDF403 IEEAEVMMKL413 SHPKLVQLYG 423 VCLEQAPICL433 VFEFMEHGCL443 SDYLRTQRGL453 FAAETLLGMC463 LDVCEGMAYL 473 EEACVIHRDL483 AARNCLVGEN493 QVIKVSDFGM503 TPVKWASPEV529 FSFSRYSSKS 539 DVWSFGVLMW549 EVFSEGKIPY559 ENRSNSEVVE569 DISTGFRLYK579 PRLASTHVYQ 589 IMNHCWKERP599 EDRPAFSRLL609 RQLAEIAESG619
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .29Z or .29Z2 or .29Z3 or :329Z;style chemicals stick;color identity;select .A:387 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499 or .A:500 or .A:503; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) | PDB:4PPA | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [14] |
| PDB Sequence |
SVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIED402 FIEEAEVMMK412 LSHPKLVQLY 422 GVCLEQAPIC432 LVFEFMEHGC442 LSDYLRTQRG452 LFAAETLLGM462 CLDVCEGMAY 472 LEEACVIHRD482 LAARNCLVGE492 NQVIKVSDFG502 PVKWASPEVF530 SFSRYSSKSD 540 VWSFGVLMWE550 VFSEGKIPYE560 NRSNSEVVED570 ISTGFRLYKP580 RLASTHVYQI 590 MNHCWKERPE600 DRPAFSRLLR610 QLAEIAESG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VU or .2VU2 or .2VU3 or :32VU;style chemicals stick;color identity;select .A:387 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:489 or .A:499 or .A:500; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain with compound 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) | PDB:4PPB | ||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | Yes | [14] |
| PDB Sequence |
SVIDPSELTF
365 VQEIGSGQFG375 LVHLGYWLNK385 DKVAIKTIED402 FIEEAEVMMK412 LSHPKLVQLY 422 GVCLEQAPIC432 LVFEFMEHGC442 LSDYLRTQRG452 LFAAETLLGM462 CLDVCEGMAY 472 LEEACVIHRD482 LAARNCLVGE492 NQVIKVSDFG502 PVKWASPEVF530 SFSRYSSKSD 540 VWSFGVLMWE550 VFSEGKIPYE560 NRSNSEVVED570 ISTGFRLYKP580 RLASTHVYQI 590 MNHCWKERPE600 DRPAFSRLLR610 QLAEIAESG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VV or .2VV2 or .2VV3 or :32VV;style chemicals stick;color identity;select .A:387 or .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:489 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) | PDB:4PPC | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | Yes | [14] |
| PDB Sequence |
SVIDPSELTF
365 VQEIGSGGLV377 HLGYWLNKDK387 VAIKTIIEEA407 EVMMKLSHPK417 LVQLYGVCLE 427 QAPICLVFEF437 MEHGCLSDYL447 RTQRGLFAAE457 TLLGMCLDVC467 EGMAYLEEAC 477 VIHRDLAARN487 CLVGENQVIK497 VSDFPVKWAS526 PEVFSFSRYS536 SKSDVWSFGV 546 LMWEVFSEGK556 IPYENRSNSE566 VVEDISTGFR576 LYKPRLASTH586 VYQIMNHCWK 596 ERPEDRPAFS606 RLLRQLAEIA616 ESG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VW or .2VW2 or .2VW3 or :32VW;style chemicals stick;color identity;select .A:389 or .A:391 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:489 or .A:499 or .A:500; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation. Chem Biol Drug Des. 2010 Aug;76(2):154-63. | ||||
| REF 2 | Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors. Biochem J. 2014 Jun 1;460(2):211-22. | ||||
| REF 3 | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors. J Med Chem. 2014 Jul 10;57(13):5714-27. | ||||
| REF 4 | 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. | ||||
| REF 5 | 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. | ||||
| REF 6 | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J Med Chem. 2012 Nov 26;55(22):10047-63. | ||||
| REF 7 | Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis. Bioorg Med Chem Lett. 2011 Nov 1;21(21):6258-63. | ||||
| REF 8 | X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase. Bioorg Med Chem Lett. 2012 May 1;22(9):3296-300. | ||||
| REF 9 | Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy. ACS Med Chem Lett. 2013 Aug 12;4(10):948-52. | ||||
| REF 10 | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J Med Chem. 2015 May 14;58(9):3806-16. | ||||
| REF 11 | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). Bioorg Med Chem Lett. 2013 Dec 1;23(23):6331-5. | ||||
| REF 12 | Discovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket. J Biol Chem. 2013 Sep 27;288(39):28195-206. | ||||
| REF 13 | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK). Bioorg Med Chem Lett. 2014 Dec 15;24(24):5818-5823. | ||||
| REF 14 | Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors. Bioorg Med Chem Lett. 2014 Jun 1;24(11):2448-52. | ||||
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