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 | Cysteinesulfonic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)S(=O)(=O)O | ||||
| InChI | 1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | XVOYSCVBGLVSOL-REOHCLBHSA-N | ||||
| PubChem Compound ID | 72886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BLN BTK complex with compound 13 | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
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| PDB ID: 6BKW BTK complex with compound 12 | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
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| PDB ID: 6BKH BTK complex with compound 11 | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [1] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGLLNYL486 REMRHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 EN
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| PDB ID: 6BIK BTK complex with compound 7 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
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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 .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:479 or .A:480 or .A:482 or .A:483 or .A:484 or .A:485 or .A:486 or .A:524 or .A:525 or .A:526 or .A:527 or .A:528 or .A:529; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6BKE BTK complex with compound 10 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
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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 .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:479 or .A:480 or .A:482 or .A:483 or .A:484 or .A:485 or .A:486 or .A:524 or .A:525 or .A:526 or .A:527 or .A:528 or .A:529; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4OTF Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGLLNYL486 REMRHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 EN
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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 .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:479 or .A:480 or .A:482 or .A:483 or .A:484 or .A:485 or .A:524 or .A:525 or .A:527 or .A:528 or .A:529; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4NWM Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide | ||||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [3] |
| PDB Sequence |
MEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LRERHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 E
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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 .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:479 or .A:480 or .A:482 or .A:483 or .A:484 or .A:485 or .A:524 or .A:525 or .A:527 or .A:528 or .A:529; 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 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J Comput Aided Mol Des. 2019 Mar;33(3):307-330. | ||||
| REF 2 | Potent and selective Bruton's tyrosine kinase inhibitors: discovery of GDC-0834. Bioorg Med Chem Lett. 2015 Mar 15;25(6):1333-7. | ||||
| REF 3 | Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases. Bioorg Med Chem Lett. 2014 May 1;24(9):2206-11. | ||||
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