Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T97719 | Target Info | |||
| Target Name | HUMAN bruton tyrosine kinase (BTK) | ||||
| Synonyms | Bruton's tyrosine kinase; Bruton tyrosine kinase; BPK; B-cell progenitor kinase; B cell progenitor kinase; Agammaglobulinemia tyrosine kinase; Agammaglobulinaemia tyrosine kinase; AGMX1 | ||||
| Gene Name | BTK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Dasatinib | Ligand Info | |||
| Canonical SMILES | CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO | ||||
| InChI | 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | ||||
| InChIKey | ZBNZXTGUTAYRHI-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3062316 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3K54 Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [1] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL498 LEMCKDVCEA 508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGFPVRWSP565 PEVLMYSKFS 575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE605 TAEHIAQGLR615 LYRPHLASEK 625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM655 DEE
|
|||||
|
|
LEU408
3.772
GLY409
4.796
PHE413
4.135
VAL416
4.088
ALA428
3.367
ILE429
4.025
LYS430
3.495
GLU445
3.320
MET449
3.940
VAL458
3.717
ILE472
3.599
|
|||||
| PDB ID: 3OCT Crystal structure of bruton's tyrosine kinase mutant V555R in complex with dasatinib | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [2] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGQFGV415 VKYGKWRGQY425 DVAIKMIKMS438 EDEFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL498 LEMCKDVCEA 508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRFPVR562 WSPPEVLMYS 572 KFSSKSDIWA582 FGVLMWEIYS592 LGKMPYERFT602 NSETAEHIAQ612 GLRLYRPHLA 622 SEKVYTIMYS632 CWHEKADERP642 TFKILLSNIL652 DVMD
|
|||||
|
|
LYS406
4.343
LEU408
3.871
PHE413
3.980
VAL416
3.942
ALA428
3.308
ILE429
4.173
LYS430
3.449
MET449
3.692
VAL458
3.878
ILE472
3.575
ILE473
4.853
THR474
2.911
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci. 2010 Mar;19(3):429-39. | ||||
| REF 2 | A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis | ||||
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