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 | 2-(2-Methoxyethoxy)ethanol | Ligand Info | |||
| Canonical SMILES | COCCOCCO | ||||
| InChI | 1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3 | ||||
| InChIKey | SBASXUCJHJRPEV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 8134 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4RX5 Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 | ||||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [1] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 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: 5KUP Bruton's tyrosine kinase (BTK) with pyridazinone compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [2] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 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: 5VGO Bruton's tyrosine kinase (BTK) with compound G-744 | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [3] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability. Bioorg Med Chem Lett. 2016 Jan 15;26(2):575-579. | ||||
| REF 2 | Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations. ACS Chem Biol. 2016 Oct 21;11(10):2897-2907. | ||||
| REF 3 | Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties. ACS Med Chem Lett. 2017 May 3;8(6):608-613. | ||||
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