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 | 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: 4XEY Crystal structure of an SH2-kinase domain construct of c-Abl tyrosine kinase | ||||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | No | [1] |
| PDB Sequence |
LEKHSWYHGP
150 VSRNAAEYLL160 SSGINGSFLV170 RESESSPGQR180 SISLRYEGRV190 YHYRINTASD 200 GKLYVSRFNT213 LAELVHHHST223 VADGLITTLH233 YPAPKYDKWE255 MERTDITMKH 265 KLEVYEGVWK281 KYSLTVAVKT291 LTMEVEEFLK304 EAAVMKEIKH314 PNLVQLLGVC 324 TREPPFYIIT334 EFMTYGNLLD344 YLRECNRQEV354 NAVVLLYMAT364 QISSAMEYLE 374 KKNFIHRDLA384 ARNCLVGENH394 LVKVADFGLS404 RLMTGDTYTA414 HAGAKFPIKW 424 TAPESLAYNK434 FSIKSDVWAF444 GVLLWEIATY454 GMSPYPGIDL464 SQVYELLEKD 474 YRMERPEGCP484 EKVYELMRAC494 WQWNPSDRPS504 FAEIHQAFET514 MFQESSISD |
|||||
|
|
LEU267
3.607
VAL275
3.748
ALA288
3.415
VAL289
3.907
LYS290
3.396
MET309
3.599
VAL318
3.785
ILE332
3.505
ILE333
4.858
THR334
2.931
|
|||||
| 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
|
|||||
|
|
LEU248
3.656
GLY249
4.389
TYR253
3.918
VAL256
4.062
ALA269
3.400
VAL270
3.694
LYS271
3.406
GLU286
3.150
MET290
3.504
VAL299
3.383
ILE313
3.158
|
|||||
| PDB ID: 7N9G Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
DKWEMERTDI
261 TMKHKLGGGQ271 YGEVYEGVWK281 KYSLTVAVKT291 LKMEVEEFLK304 EAAVMKEIKH 314 PNLVQLLGVC324 TREPPFYIIT334 EFMTYGNLLD344 YLRECNRQEV354 NAVVLLYMAT 364 QISSAMEYLE374 KKNFIHRDLA384 ARNCLVGENH394 LVKVADFGLS404 RLFPIKWTAP 427 ESLAYNKFSI437 KSDVWAFGVL447 LWEIATYGMS457 PYPGIDLSQV467 YELLEKDYRM 477 ERPEGCPEKV487 YELMRACWQW497 NPSDRPSFAE507 IHQAFETMFQ517 |
|||||
|
|
LEU267
3.932
GLY268
3.563
TYR272
3.195
VAL275
3.871
ALA288
3.564
VAL289
3.835
LYS290
3.464
MET309
3.603
VAL318
3.834
ILE332
3.451
ILE333
4.887
THR334
3.065
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of an SH2-kinase construct of c-Abl and effect of the SH2 domain on kinase activity. Biochem J. 2015 Jun 1;468(2):283-91. | ||||
| 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 | Imatinib can act as an Allosteric Activator of Abl Kinase. J Mol Biol. 2022 Jan 30;434(2):167349. | ||||
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