Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63505 | Target Info | |||
| Target Name | Tyrosine-protein kinase ABL1 (ABL) | ||||
| Synonyms | p150; Proto-oncogene tyrosine-protein kinase ABL1; Proto-oncogene c-Abl; JTK7; C-ABL; Abl; Abelson tyrosine-protein kinase 1; Abelson murine leukemia viral oncogene homolog 1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | ABL1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonotyrosine | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | ||||
| InChIKey | DCWXELXMIBXGTH-QMMMGPOBSA-N | ||||
| PubChem Compound ID | 30819 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2V7A Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IIIEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 TAHAGAKFPI403 KWTAPESLAY413 NKFSIKSDVW423 AFGVLLWEIA433 TYGMSPYPGI 443 DLSQVYELLE453 KDYRMERPEG463 CPEKVYELMR473 ACWQWNPSDR483 PSFAEIHQAF 493 ETMFQESSIS503
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| PDB ID: 2GQG X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
GAMDPSSPNY
232 DKWEMERTDI242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE 282 FLKEAAVMKE292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR 332 QEVNAVVLLY342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF 382 GLSRLMTGDT392 TAHAGAKFPI403 KWTAPESLAY413 NKFSIKSDVW423 AFGVLLWEIA 433 TYGMSPYPGI443 DLSQVYELLE453 KDYRMERPEG463 CPEKVYELMR473 ACWQWNPSDR 483 PSFAEIHQAF493 ETMFQES
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| PDB ID: 7W7Y The crystal structure of human abl1 kinase domain in complex with ABL2-A5 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
YDKWEMERTD
241 ITMKHKLGGG251 QYGEVYEGVW261 KKYSLTVAVK271 TLKEDTMEVE281 EFLKEAAVMK 291 EIKHPNLVQL301 LGVCTREPPF311 YIITEFMTYG321 NLLDYLRECN331 RQEVNAVVLL 341 YMATQISSAM351 EYLEKKNFIH361 RDLAARNCLV371 GENHLVKVAD381 FGLSRLMTGD 391 TTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQES
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| PDB ID: 7W7X The crystal structure of human abl1 kinase domain in complex with ABL1-A11 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
YDKWEMERTD
241 ITMKHKLGGG251 QYGEVYEGVW261 KKYSLTVAVK271 TLKEMEVEEF283 LKEAAVMKEI 293 KHPNLVQLLG303 VCTREPPFYI313 ITEFMTYGNL323 LDYLRECNRQ333 EVNAVVLLYM 343 ATQISSAMEY353 LEKKNFIHRD363 LAARNCLVGE373 NHLVKVADFG383 LSRLMTGDTT 394 AHAGAKFPIK404 WTAPESLAYN414 KFSIKSDVWA424 FGVLLWEIAT434 YGMSPYPGID 444 LSQVYELLEK454 DYRMERPEGC464 PEKVYELMRA474 CWQWNPSDRP484 SFAEIHQAFE 494 TMFQES
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:360 or .A:362 or .A:385 or .A:387 or .A:391 or .A:392 or .A:394 or .A:395 or .A:396 or .A:414 or .A:415 or .A:416; color #f3c393; 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 structure of the T315I Abl mutant in complex with the aurora kinases inhibitor PHA-739358. Cancer Res. 2007 Sep 1;67(17):7987-90. | ||||
| REF 2 | The structure of Dasatinib (BMS-354825) bound to activated ABL kinase domain elucidates its inhibitory activity against imatinib-resistant ABL mutants. Cancer Res. 2006 Jun 1;66(11):5790-7. | ||||
| REF 3 | Cell-Active, Reversible, and Irreversible Covalent Inhibitors That Selectively Target the Catalytic Lysine of BCR-ABL Kinase. Angew Chem Int Ed Engl. 2022 Jun 27;61(26):e202203878. | ||||
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