Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Nilotinib | Ligand Info | |||||
| Structure Description | ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib | PDB:5MO4 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [1] |
| PDB Sequence |
NLFVALYDFV
92 ASGDNTLSIT102 KGEKLRVLGY112 NHNGEWCEAQ122 TKNGQGWVPS132 NYITPVNSLE 142 KHSWYHGPVS152 RNAAEYLLSS162 GINGSFLVRE172 SESSPGQRSI182 SLRYEGRVYH 192 YRINTASDGK202 LYVSSESRFN212 TLAELVHHHS222 TVADGLITTL232 HYPAPKRNKP 242 TVYGVSPNYD252 KWEMERTDIT262 MKHKLGGGQY272 GEVYEGVWKK282 YSLTVAVKTL 292 KEDEVEEFLK304 EAAVMKEIKH314 PNLVQLLGVC324 TREPPFYIII334 EFMTYGNLLD 344 YLRECNRQEV354 NAVVLLYMAT364 QISSAMEYLE374 KKNFIHRNLA384 ARNCLVGENH 394 LVKVADFFPI422 KWTAPESLAY432 NKFSIKSDVW442 AFGVLLWEIA452 TYGMSPYPGI 462 DLSQVYELLE472 KDYRMERPEG482 CPEKVYELMR492 ACWQWNPSDR502 PSFAEIHQAF 512 ETMFQESSIS522 DEVEKELGK
|
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|
|
LEU267
3.707
TYR272
3.546
VAL275
3.810
ALA288
3.293
VAL289
3.982
LYS290
3.387
GLU301
4.988
LYS304
3.834
GLU305
2.948
VAL308
3.630
MET309
3.467
ILE312
3.637
LEU317
3.548
VAL318
3.571
ILE332
3.487
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Imatinib | Ligand Info | |||||
| Structure Description | Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site | PDB:3PYY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
YDKWEMERTD
260 ITMKHKLGGG270 QYGEVYEGVW280 KKYSLTVAVK290 TLKEVEEFLK304 EAAVMKEIKH 314 PNLVQLLGVC324 TREPPFYIIT334 EFMTYGNLLD344 YLRECNRQEV354 NAVVLLYMAT 364 QISSAMEYLE374 KKNFIHRDLA384 ARNCLVGENH394 LVKVADFGLS404 RLMTGDTYTA 414 HAGAKFPIKW424 TAPESLAYNK434 FSIKSDVWAF444 GVLLWEIATY454 GMSPYPGIDL 464 SQVYELLEKD474 YRMERPEGCP484 EKVYELMRAC494 WQWNPSDRPS504 FAEIHQAFET 514 MFQES
|
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|
|
LEU267
3.758
TYR272
3.815
VAL275
3.855
ALA288
3.508
VAL289
4.125
LYS290
3.642
GLU305
2.942
VAL308
3.876
MET309
3.439
ILE312
3.655
VAL318
3.110
ILE332
3.752
THR334
2.978
GLU335
4.418
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Bosutinib | Ligand Info | |||||
| Structure Description | Structural and spectroscopic analysis of the kinase inhibitor bosutinib binding to the Abl tyrosine kinase domain | PDB:3UE4 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [3] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 YTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQESSI502
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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 .DB8 or .DB82 or .DB83 or :3DB8;style chemicals stick;color identity;select .A:248 or .A:249 or .A:256 or .A:269 or .A:270 or .A:271 or .A:286 or .A:290 or .A:299 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:370 or .A:380 or .A:382; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
3.476
GLY249
4.533
VAL256
4.002
ALA269
2.927
VAL270
3.864
LYS271
3.293
GLU286
3.795
MET290
4.183
VAL299
3.446
ILE313
3.347
ILE314
4.220
|
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| Ligand Name: Axitinib | Ligand Info | |||||
| Structure Description | The crystal structure of human abl1 wild type kinase domain in complex with axitinib | PDB:4WA9 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 YTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQESSI502 SDEVEK
|
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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 .AXI or .AXI2 or .AXI3 or :3AXI;style chemicals stick;color identity;select .B:248 or .B:249 or .B:253 or .B:255 or .B:256 or .B:269 or .B:271 or .B:286 or .B:299 or .B:315 or .B:316 or .B:317 or .B:318 or .B:319 or .B:320 or .B:321 or .B:322 or .B:367 or .B:368 or .B:370 or .B:380 or .B:382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
4.004
GLY249
4.119
TYR253
2.812
GLU255
4.863
VAL256
3.722
ALA269
3.416
LYS271
3.138
GLU286
4.587
VAL299
4.612
THR315
3.576
GLU316
2.802
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dasatinib | Ligand Info | |||||
| Structure Description | Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib | PDB:7N9G | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| 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 |
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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 .1N1 or .1N12 or .1N13 or :31N1;style chemicals stick;color identity;select .A:267 or .A:268 or .A:272 or .A:275 or .A:288 or .A:289 or .A:290 or .A:309 or .A:318 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:337 or .A:338 or .A:339 or .A:340 or .A:341 or .A:348 or .A:389 or .A:399 or .A:400 or .A:401; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ABL001 | Ligand Info | |||||
| Structure Description | ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib | PDB:5MO4 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [1] |
| PDB Sequence |
NLFVALYDFV
92 ASGDNTLSIT102 KGEKLRVLGY112 NHNGEWCEAQ122 TKNGQGWVPS132 NYITPVNSLE 142 KHSWYHGPVS152 RNAAEYLLSS162 GINGSFLVRE172 SESSPGQRSI182 SLRYEGRVYH 192 YRINTASDGK202 LYVSSESRFN212 TLAELVHHHS222 TVADGLITTL232 HYPAPKRNKP 242 TVYGVSPNYD252 KWEMERTDIT262 MKHKLGGGQY272 GEVYEGVWKK282 YSLTVAVKTL 292 KEDEVEEFLK304 EAAVMKEIKH314 PNLVQLLGVC324 TREPPFYIII334 EFMTYGNLLD 344 YLRECNRQEV354 NAVVLLYMAT364 QISSAMEYLE374 KKNFIHRNLA384 ARNCLVGENH 394 LVKVADFFPI422 KWTAPESLAY432 NKFSIKSDVW442 AFGVLLWEIA452 TYGMSPYPGI 462 DLSQVYELLE472 KDYRMERPEG482 CPEKVYELMR492 ACWQWNPSDR502 PSFAEIHQAF 512 ETMFQESSIS522 DEVEKELGK
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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 .AY7 or .AY72 or .AY73 or :3AY7;style chemicals stick;color identity;select .A:351 or .A:355 or .A:356 or .A:359 or .A:360 or .A:363 or .A:448 or .A:451 or .A:452 or .A:453 or .A:454 or .A:456 or .A:480 or .A:481 or .A:482 or .A:483 or .A:484 or .A:487 or .A:491 or .A:512 or .A:521 or .A:525 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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ARG351
3.787
ASN355
4.819
ALA356
3.679
LEU359
3.223
LEU360
3.381
ALA363
3.574
LEU448
3.266
ILE451
3.611
ALA452
3.524
THR453
3.475
TYR454
3.865
MET456
4.201
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| Ligand Name: Bafetinib | Ligand Info | |||||
| Structure Description | Crystal structure of the c-Abl kinase domain in complex with INNO-406 | PDB:2E2B | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
MDPSSPNYDK
234 WEMERTDITM244 KHKLGGGQYG254 EVYEGVWKKY264 SLTVAVKTLM278 EVEEFLKEAA 288 VMKEIKHPNL298 VQLLGVCTRE308 PPFYIITEFM318 TYGNLLDYLR328 ECNRQEVNAV 338 VLLYMATQIS348 SAMEYLEKKN358 FIHRDLAARN368 CLVGENHLVK378 VADFGLSRLT 392 YTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQESSI502
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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 .406 or .4062 or .4063 or :3406;style chemicals stick;color identity;select .A:248 or .A:253 or .A:256 or .A:269 or .A:270 or .A:271 or .A:286 or .A:289 or .A:290 or .A:293 or .A:298 or .A:299 or .A:313 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:321 or .A:354 or .A:359 or .A:360 or .A:361 or .A:362 or .A:370 or .A:379 or .A:380 or .A:381 or .A:382; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.578
TYR253
3.568
VAL256
3.879
ALA269
3.498
VAL270
3.887
LYS271
3.240
GLU286
2.905
VAL289
3.563
MET290
3.290
ILE293
3.111
LEU298
3.357
VAL299
3.401
ILE313
3.369
THR315
3.044
GLU316
4.122
|
|||||
| Ligand Name: VX-680 | Ligand Info | |||||
| Structure Description | Structure of the Kinase Domain of an Imatinib-Resistant Abl Mutant in Complex with the Aurora Kinase Inhibitor VX-680 | PDB:2F4J | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
GMSPNYDKWE
236 MERTDITMKH246 KLGGGQYGEV256 YEGVWKKYSL266 TVAVKTLKED276 TMEVEEFLKE 286 AAVMKEIKHP296 NLVQLLGVCT306 REPPFYIITE316 FMTYGNLLDY326 LRECNRQEVN 336 AVVLLYMATQ346 ISSAMEYLEK356 KNFIHRDLAA366 RNCLVGENHL376 VKVADFGLSR 386 LMTGDTYTAP396 AGAKFPIKWT406 APESLAYNKF416 SIKSDVWAFG426 VLLWEIATYG 436 MSPYPGIDLS446 QVYELLEKDY456 RMERPEGCPE466 KVYELMRACW476 QWNPSDRPSF 486 AEIHQAFETM496 FQESSISDEV506 EKELGKQ
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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 .VX6 or .VX62 or .VX63 or :3VX6;style chemicals stick;color identity;select .A:248 or .A:249 or .A:253 or .A:256 or .A:269 or .A:270 or .A:271 or .A:286 or .A:290 or .A:299 or .A:313 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:370 or .A:381; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.903
GLY249
3.660
TYR253
3.416
VAL256
3.462
ALA269
3.391
VAL270
4.941
LYS271
3.542
GLU286
3.633
MET290
4.038
VAL299
3.938
ILE313
3.823
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PHA-739358 | Ligand Info | |||||
| Structure Description | Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358 | PDB:2V7A | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .627 or .6272 or .6273 or :3627;style chemicals stick;color identity;select .A:248 or .A:250 or .A:251 or .A:252 or .A:256 or .A:269 or .A:271 or .A:286 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:329 or .A:367 or .A:368 or .A:369 or .A:370 or .A:380 or .A:381; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.388
GLY250
3.174
GLY251
4.300
GLN252
4.946
VAL256
4.203
ALA269
3.405
LYS271
2.994
GLU286
4.523
VAL299
4.382
ILE315
4.125
GLU316
2.826
PHE317
3.681
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|||||
| Ligand Name: DCC-2036 | Ligand Info | |||||
| Structure Description | The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036 | PDB:3QRJ | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [9] |
| PDB Sequence |
KWEMERTDIT
243 MKHKLGGGQY253 GEVYEGVWKK263 YSLTVAVKTL273 EVEEFLKEAA288 VMKEIKHPNL 298 VQLLGVCTRE308 PPFYIIIEFM318 TYGNLLDYLR328 ECNRQEVNAV338 VLLYMATQIS 348 SAMEYLEKKN358 FIHRDLAARN368 CLVGENHLVK378 VADFGLSRLM388 TGDTYTAHAG 398 AKFPIKWTAP408 ESLAYNKFSI418 KSDVWAFGVL428 LWEIATYGMS438 PYPGIDLSQV 448 YELLEKDYRM458 ERPEGCPEKV468 YELMRACWQW478 NPSDRPSFAE488 IHQAFETM |
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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 .919 or .9192 or .9193 or :3919;style chemicals stick;color identity;select .A:248 or .A:249 or .A:256 or .A:269 or .A:271 or .A:282 or .A:285 or .A:286 or .A:289 or .A:290 or .A:293 or .A:298 or .A:299 or .A:313 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:354 or .A:359 or .A:361 or .A:370 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.323
GLY249
4.930
VAL256
3.312
ALA269
3.165
LYS271
3.324
GLU282
3.579
LYS285
4.949
GLU286
2.936
VAL289
4.280
MET290
3.574
ILE293
3.752
LEU298
3.934
VAL299
3.460
ILE313
4.453
ILE315
3.276
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-751250 | Ligand Info | |||||
| Structure Description | Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models | PDB:6BL8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVSAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 FTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDPSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQESSI502
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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 .PVB or .PVB2 or .PVB3 or :3PVB;style chemicals stick;color identity;select .A:248 or .A:249 or .A:250 or .A:251 or .A:256 or .A:269 or .A:270 or .A:271 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:325 or .A:367 or .A:370 or .A:380 or .A:382; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
2.857
GLY249
2.799
GLY250
2.267
GLY251
4.746
VAL256
2.908
ALA269
3.268
VAL270
4.638
LYS271
3.890
VAL299
2.984
THR315
2.372
GLU316
2.331
|
|||||
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Organization of the SH3-SH2 Unit in Active and Inactive Forms of the c-Abl Tyrosine Kinase | PDB:2FO0 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [11] |
| PDB Sequence |
ARWNKENLLA
75 GPSENDPNLF85 VALYDFVASG95 DNTLSITKGE105 KLRVLGYNHN115 GEWCEAQTKN 125 GQGWVPSNYI135 TPVNSLEKHS145 WYHGPVSRNA155 AEYLLSSGIN165 GSFLVRESES 175 SPGQRSISLR185 YEGRVYHYRI195 NTASDGKLYV205 SSESRFNTLA215 ELVHHHSTVA 225 DGLITTLHYP235 APKRNKPTVY245 GVSPNYDKWE255 MERTDITMKH265 KLGGGQYGEV 275 YEGVWKKYSL285 TVAVKTLKED295 TMEVEEFLKE305 AAVMKEIKHP315 NLVQLLGVCT 325 REPPFYIITE335 FMTYGNLLDY345 LRECNRQEVN355 AVVLLYMATQ365 ISSAMEYLEK 375 KNFIHRNLAA385 RNCLVGENHL395 VKVADFGLSR405 LMTGDTYTAH415 AGAKFPIKWT 425 APESLAYNKF435 SIKSDVWAFG445 VLLWEIATYG455 MSPYPGIDLS465 QVYELLEKDY 475 RMERPEGCPE485 KVYELMRACW495 QWNPSDRPSF505 AEIHQAFETM515 FQESSISDEV 525 EKELG
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:67 or .A:68 or .A:70 or .A:71 or .A:72 or .A:73 or .A:143 or .A:144 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Myristic acid | Ligand Info | |||||
| Structure Description | Organization of the SH3-SH2 Unit in Active and Inactive Forms of the c-Abl Tyrosine Kinase | PDB:2FO0 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [11] |
| PDB Sequence |
ARWNKENLLA
75 GPSENDPNLF85 VALYDFVASG95 DNTLSITKGE105 KLRVLGYNHN115 GEWCEAQTKN 125 GQGWVPSNYI135 TPVNSLEKHS145 WYHGPVSRNA155 AEYLLSSGIN165 GSFLVRESES 175 SPGQRSISLR185 YEGRVYHYRI195 NTASDGKLYV205 SSESRFNTLA215 ELVHHHSTVA 225 DGLITTLHYP235 APKRNKPTVY245 GVSPNYDKWE255 MERTDITMKH265 KLGGGQYGEV 275 YEGVWKKYSL285 TVAVKTLKED295 TMEVEEFLKE305 AAVMKEIKHP315 NLVQLLGVCT 325 REPPFYIITE335 FMTYGNLLDY345 LRECNRQEVN355 AVVLLYMATQ365 ISSAMEYLEK 375 KNFIHRNLAA385 RNCLVGENHL395 VKVADFGLSR405 LMTGDTYTAH415 AGAKFPIKWT 425 APESLAYNKF435 SIKSDVWAFG445 VLLWEIATYG455 MSPYPGIDLS465 QVYELLEKDY 475 RMERPEGCPE485 KVYELMRACW495 QWNPSDRPSF505 AEIHQAFETM515 FQESSISDEV 525 EKELG
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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 .MYR or .MYR2 or .MYR3 or :3MYR;style chemicals stick;color identity;select .A:351 or .A:356 or .A:359 or .A:360 or .A:363 or .A:448 or .A:451 or .A:452 or .A:454 or .A:481 or .A:482 or .A:483 or .A:484 or .A:487 or .A:512 or .A:521 or .A:525 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PD-0166326 | Ligand Info | |||||
| Structure Description | A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain | PDB:2G2H | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [12] |
| PDB Sequence |
DKWEMERTDI
261 TMKHKLGGGQ271 YGEVYEGVWK281 KYSLTVAVKT291 LKEDTMEVEE301 FLKEAAVMKE 311 IKHPNLVQLL321 GVCTREPPFY331 IITEFMTYGN341 LLDYLRECNR351 QEVNAVVLLY 361 MATQISSAME371 YLEKKNFIHR381 DLAARNCLVG391 ENHLVKVADF401 GLSRLMTGDT 411 YTAPAGAKFP421 IKWTAPESLA431 YNKFSIKSDV441 WAFGVLLWEI451 ATYGMSPYPG 461 IDLSQVYELL471 EKDYRMERPE481 GCPEKVYELM491 RACWQWNPSD501 RPSFAEIHQA 511 FETMFQESSI521 SD
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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 .P16 or .P162 or .P163 or :3P16;style chemicals stick;color identity;select .A:267 or .A:268 or .A:272 or .A:275 or .A:288 or .A:289 or .A:290 or .A:309 or .A:318 or .A:332 or .A:334 or .A:335 or .A:336 or .A:337 or .A:338 or .A:339 or .A:340 or .A:341 or .A:389 or .A:399 or .A:400 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU267
4.124
GLY268
4.021
TYR272
3.559
VAL275
3.729
ALA288
3.499
VAL289
3.618
LYS290
3.268
MET309
3.472
VAL318
4.100
ILE332
3.500
THR334
3.291
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain | PDB:2G2I | ||||
| Method | X-ray diffraction | Resolution | 3.12 Å | Mutation | Yes | [12] |
| PDB Sequence |
SPNYDKWEME
238 RTDITMKHKL248 GGGEVYEGVW261 KKYSLTVAVK271 TLKEDTMEVE281 EFLKEAAVMK 291 EIKHPNLVQL301 LGVCTREPPF311 YIITEFMTYG321 NLLDYLRECN331 RQEVNAVVLL 341 YMATQISSAM351 EYLEKKNFIH361 RDLAARNCLV371 GENHLVKVAD381 FGLSRLMTGD 391 TYTAPAGAKF401 PIKWTAPESL411 AYNKFSIKSD421 VWAFGVLLWE431 IATYGMSPYP 441 GIDLSQVYEL451 LEKDYRMERP461 EGCPEKVYEL471 MRACWQWNPS481 DRPSFAEIHQ 491 AFETMFQESS501 I
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:248 or .A:249 or .A:250 or .A:254 or .A:256 or .A:269 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:321 or .A:322 or .A:367 or .A:368 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: HKI-9924129 | Ligand Info | |||||
| Structure Description | Abl kinase domain in complex with PD180970 | PDB:2HZI | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 YTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQES
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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 .JIN or .JIN2 or .JIN3 or :3JIN;style chemicals stick;color identity;select .A:248 or .A:249 or .A:253 or .A:256 or .A:269 or .A:270 or .A:271 or .A:286 or .A:290 or .A:299 or .A:313 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:370 or .A:380 or .A:381 or .A:382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.861
GLY249
4.069
TYR253
3.321
VAL256
3.658
ALA269
3.423
VAL270
3.802
LYS271
3.562
GLU286
4.209
MET290
3.998
VAL299
4.008
ILE313
3.784
THR315
3.311
|
|||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | The crystal structure of human abl1 kinase domain in complex with ABL1-A11 | PDB:7W7X | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| 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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Click to Show 3D Structure of This Binding Site
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid | Ligand Info | |||||
| Structure Description | Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors | PDB:7DT2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [15] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKMEVEEFLK285 EAAVMKEIKH 295 PNLVQLLGVC305 TREPPFYIIT315 EFMTYGNLLD325 YLRECNRQEV335 NAVVLLYMAT 345 QISSAMEYLE355 KKNFIHRDLA365 ARNCLVGENH375 LVKVADFGLS385 RLMTGDTYTA 395 HAGAKFPIKW405 TAPESLAYNK415 FSIKSDVWAF425 GVLLWEIATY435 GMSPYPGIDL 445 SQVYELLEKD455 YRMERPEGCP465 EKVYELMRAC475 WQWNPSDRPS485 FAEIHQAFET 495 MFQES
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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 .HJ9 or .HJ92 or .HJ93 or :3HJ9;style chemicals stick;color identity;select .A:248 or .A:249 or .A:253 or .A:256 or .A:258 or .A:269 or .A:271 or .A:286 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:367 or .A:368 or .A:370 or .A:380 or .A:382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.531
GLY249
3.626
TYR253
3.281
VAL256
3.488
GLU258
4.784
ALA269
3.417
LYS271
1.278
GLU286
4.245
VAL299
4.085
THR315
3.238
GLU316
2.862
|
|||||
| Ligand Name: [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]boronic acid | Ligand Info | |||||
| Structure Description | Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors | PDB:7CC2 | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [15] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLEVYE258 GVWKKYSLTV268 AVKTLKEDTM278 EVEEFLKEAA288 VMKEIKHPNL 298 VQLLGVCTRE308 PPFYIITEFM318 TYGNLLDYLR328 ECNRQEVNAV338 VLLYMATQIS 348 SAMEYLEKKN358 FIHRDLAARN368 CLVGENHLVK378 VADFGLSRLM388 TGDTYTAHAG 398 AKFPIKWTAP408 ESLAYNKFSI418 KSDVWAFGVL428 LWEIATYGMS438 PYPGIDLSQV 448 YELLEKDYRM458 ERPEGCPEKV468 YELMRACWQW478 NPSDRPSFAE488 IHQAFETMFQ 498 ESS
|
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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 .FVC or .FVC2 or .FVC3 or :3FVC;style chemicals stick;color identity;select .A:248 or .A:256 or .A:269 or .A:271 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:321 or .A:322 or .A:325 or .A:370 or .A:382; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (5r)-5-[3-(4-Fluorophenyl)-1-Phenyl-1h-Pyrazol-4-Yl]imidazolidine-2,4-Dione | Ligand Info | |||||
| Structure Description | Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site | PDB:3PYY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
YDKWEMERTD
260 ITMKHKLGGG270 QYGEVYEGVW280 KKYSLTVAVK290 TLKEVEEFLK304 EAAVMKEIKH 314 PNLVQLLGVC324 TREPPFYIIT334 EFMTYGNLLD344 YLRECNRQEV354 NAVVLLYMAT 364 QISSAMEYLE374 KKNFIHRDLA384 ARNCLVGENH394 LVKVADFGLS404 RLMTGDTYTA 414 HAGAKFPIKW424 TAPESLAYNK434 FSIKSDVWAF444 GVLLWEIATY454 GMSPYPGIDL 464 SQVYELLEKD474 YRMERPEGCP484 EKVYELMRAC494 WQWNPSDRPS504 FAEIHQAFET 514 MFQES
|
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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 .3YY or .3YY2 or .3YY3 or :33YY;style chemicals stick;color identity;select .A:356 or .A:359 or .A:360 or .A:363 or .A:448 or .A:451 or .A:452 or .A:454 or .A:480 or .A:481 or .A:482 or .A:483 or .A:484 or .A:487 or .A:491 or .A:512 or .A:519; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide | PDB:6NPV | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [16] |
| PDB Sequence |
YDKWEMERTD
260 ITMKHKLGGG270 QYGEVYEGVW280 KKYSLTVAVK290 TLKVEEFLKE305 AAVMKEIKHP 315 NLVQLLGVCT325 REPPFYIITE335 FMTYGNLLDY345 LRECNRQEVN355 AVVLLYMATQ 365 ISSAMEYLEK375 KNFIHRDLAA385 RNCLVGENHL395 VKVADFGLSR405 LMTGDTYTAH 415 AGAKFPIKWT425 APESLAYNKF435 SIKSDVWAFG445 VLLWEIATYG455 MSPYPGIDLS 465 QVYELLEKDY475 RMERPEGCPE485 KVYELMRACW495 QWNPSDRPSF505 AEIHQAFETM 515 FQES
|
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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 .KWP or .KWP2 or .KWP3 or :3KWP;style chemicals stick;color identity;select .A:351 or .A:355 or .A:356 or .A:359 or .A:360 or .A:363 or .A:448 or .A:451 or .A:452 or .A:453 or .A:454 or .A:481 or .A:482 or .A:483 or .A:484 or .A:487 or .A:491 or .A:512; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-cyano-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide | Ligand Info | |||||
| Structure Description | C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide | PDB:6NPE | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [16] |
| PDB Sequence |
YDKWEMERTD
260 ITMKHKLGGG270 QYGEVYEGVW280 KKYSLTVAVK290 TLKVEEFLKE305 AAVMKEIKHP 315 NLVQLLGVCT325 REPPFYIITE335 FMTYGNLLDY345 LRECNRQEVN355 AVVLLYMATQ 365 ISSAMEYLEK375 KNFIHRDLAA385 RNCLVGENHL395 VKVADFGLSR405 LMTGDTYTAH 415 AGAKFPIKWT425 APESLAYNKF435 SIKSDVWAFG445 VLLWEIATYG455 MSPYPGIDLS 465 QVYELLEKDY475 RMERPEGCPE485 KVYELMRACW495 QWNPSDRPSF505 AEIHQAFETM 515 FQES
|
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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 .KWD or .KWD2 or .KWD3 or :3KWD;style chemicals stick;color identity;select .A:351 or .A:356 or .A:359 or .A:360 or .A:363 or .A:448 or .A:451 or .A:452 or .A:454 or .A:481 or .A:482 or .A:483 or .A:484 or .A:487 or .A:491 or .A:512; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]acetamide | Ligand Info | |||||
| Structure Description | C-abl Kinase domain with the activator(cmpd29), N-(1-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)acetamide | PDB:6NPU | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [16] |
| PDB Sequence |
YDKWEMERTD
260 ITMKHKLGGG270 QYGEVYEGVW280 KKYSLTVAVK290 TLKVEEFLKE305 AAVMKEIKHP 315 NLVQLLGVCT325 REPPFYIITE335 FMTYGNLLDY345 LRECNRQEVN355 AVVLLYMATQ 365 ISSAMEYLEK375 KNFIHRDLAA385 RNCLVGENHL395 VKVADFGLSR405 LMTGDTYTAH 415 AGAKFPIKWT425 APESLAYNKF435 SIKSDVWAFG445 VLLWEIATYG455 MSPYPGIDLS 465 QVYELLEKDY475 RMERPEGCPE485 KVYELMRACW495 QWNPSDRPSF505 AEIHQAFETM 515 FQES
|
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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 .KWV or .KWV2 or .KWV3 or :3KWV;style chemicals stick;color identity;select .A:351 or .A:356 or .A:359 or .A:360 or .A:363 or .A:448 or .A:451 or .A:452 or .A:453 or .A:454 or .A:481 or .A:482 or .A:483 or .A:484 or .A:487 or .A:491 or .A:512; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Thiophosphoric acid o-((adenosyl-phospho)phospho)-s-acetamidyl-diester | Ligand Info | |||||
| Structure Description | A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain | PDB:2G1T | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
YDKWEMERTD
241 ITMKHKLGGG251 QYGEVYEGVW261 KKYSLTVAVK271 TLKEDTMEVE281 EFLKEAAVMK 291 EIKHPNLVQL301 LGVCTREPPF311 YIITEFMTYG321 NLLDYLRECN331 RQEVNAVVLL 341 YMATQISSAM351 EYLEKKNFIH361 RDLAARNCLV371 GENHLVKVAD381 FGLSRLMTGD 391 TYTAHAGAKF401 PIKWTAPESL411 AYNKFSIKSD421 VWAFGVLLWE431 IATYGMSPYP 441 GIDLSQVYEL451 LEKDYRMERP461 EGCPEKVYEL471 MRACWQWNPS481 DRPSFAEIHQ 491 AFETMFQESS501 I
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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 .112 or .1122 or .1123 or :3112;style chemicals stick;color identity;select .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:256 or .A:269 or .A:271 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:321 or .A:322 or .A:325 or .A:363 or .A:367 or .A:368 or .A:370 or .A:381 or .A:402; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU248
3.516
GLY249
4.346
GLY250
3.195
GLY251
2.990
GLN252
3.012
TYR253
3.460
GLY254
3.631
VAL256
3.518
ALA269
3.469
LYS271
2.739
VAL299
4.019
THR315
3.445
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 7-Amino-1-Methyl-3-(2-Methyl-5-{[3-(Trifluoromethyl)benzoyl]amino}phenyl)-2-Oxo-2,3-Dihydropyrimido[4,5-D]pyrimidin-1-Ium | Ligand Info | |||||
| Structure Description | Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor | PDB:2HIW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [17] |
| PDB Sequence |
GAMDPNYDKW
253 EMERTDITMK263 HKLGGGQYGE273 VYEGVWKKYS283 LTVAVKTLKE293 DTMEVEEFLK 303 EAAVMKEIKH313 PNLVQLLGVC323 TREPPFYIIT333 EFMTYGNLLD343 YLRECNRQEV 353 NAVVLLYMAT363 QISSAMEYLE373 KKNFIHRDLA383 ARNCLVGENH393 LVKVADFGLS 403 RLMTGDTYTA413 HAGAKFPIKW423 TAPESLAYNK433 FSIKSDVWAF443 GVLLWEIATY 453 GMSPYPGIDL463 SQVYELLEKD473 YRMERPEGCP483 EKVYELMRAC493 WQWNPSDRPS 503 FAEIHQAFET513 MFQE
|
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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 .7MP or .7MP2 or .7MP3 or :37MP;style chemicals stick;color identity;select .A:266 or .A:271 or .A:274 or .A:287 or .A:288 or .A:289 or .A:304 or .A:307 or .A:308 or .A:311 or .A:316 or .A:317 or .A:331 or .A:333 or .A:334 or .A:335 or .A:336 or .A:339 or .A:372 or .A:379 or .A:388 or .A:397 or .A:398 or .A:399 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU266
3.481
TYR271
3.316
VAL274
3.674
ALA287
3.477
VAL288
3.911
LYS289
3.409
GLU304
3.454
VAL307
4.404
MET308
3.062
ILE311
3.389
LEU316
3.787
VAL317
3.483
ILE331
3.580
|
|||||
| Ligand Name: 2-({6-[4-(2-Hydroxyethyl)piperazin-1-Yl]-2-Methylpyrimidin-4-Yl}amino)-N-(4-Phenoxyphenyl)-1,3-Thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase | PDB:4YC8 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [18] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLEVYE258 GVWKKYSLTV268 AVKTLMEVEE282 FLKEAAVMKE292 IKHPNLVQLL 302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY342 MATQISSAME 352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT392 YTAHAGAKFP 402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG442 IDLSQVYELL 452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA492 FETMFQESS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4B7 or .4B72 or .4B73 or :34B7;style chemicals stick;color identity;select .A:248 or .A:256 or .A:269 or .A:270 or .A:271 or .A:283 or .A:286 or .A:287 or .A:290 or .A:299 or .A:301 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:370 or .A:381 or .A:382 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
2.782
VAL256
3.960
ALA269
2.816
VAL270
4.197
LYS271
3.585
PHE283
3.177
GLU286
2.946
ALA287
3.330
MET290
2.577
VAL299
3.636
LEU301
4.534
ILE313
2.470
|
|||||
| Ligand Name: 2-Methoxyethanol | Ligand Info | |||||
| Structure Description | VX-680/MK-0457 binds to human ABL1 also in inactive DFG conformations. | PDB:4ZOG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [19] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 YTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMFQESS
|
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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 .MXE or .MXE2 or .MXE3 or :3MXE;style chemicals stick;color identity;select .A:361 or .A:362 or .A:363 or .A:368 or .A:380 or .A:383 or .A:384 or .A:401 or .A:402 or .A:403 or .A:404 or .A:405 or .A:411 or .A:412 or .A:445 or .A:449; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of ABL1 in complex with CHMFL-074 | PDB:5HU9 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [20] |
| PDB Sequence |
AMGSSPNYDK
234 WEMERTDITM244 KHKLGGGQYG254 EVYEGVWKKY264 SLTVAVKTLK274 EDTMEVEEFL 284 KEAAVMKEIK294 HPNLVQLLGV304 CTREPPFYII314 TEFMTYGNLL324 DYLRECNRQE 334 VNAVVLLYMA344 TQISSAMEYL354 EKKNFIHRDL364 AARNCLVGEN374 HLVKVADFGL 384 SRLMTAHAGA399 KFPIKWTAPE409 SLAYNKFSIK419 SDVWAFGVLL429 WEIATYGMSP 439 YPGIDLSQVY449 ELLEKDYRME459 RPEGCPEKVY469 ELMRACWQWN479 PSDRPSFAEI 489 HQAFETMFQE499
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .66K or .66K2 or .66K3 or :366K;style chemicals stick;color identity;select .A:248 or .A:253 or .A:256 or .A:269 or .A:270 or .A:271 or .A:286 or .A:289 or .A:290 or .A:293 or .A:298 or .A:299 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:318 or .A:321 or .A:322 or .A:354 or .A:359 or .A:360 or .A:361 or .A:362 or .A:370 or .A:379 or .A:380 or .A:381 or .A:382 or .A:386 or .A:387 or .A:388 or .A:401 or .A:403 or .A:411 or .A:412 or .A:413 or .A:445 or .A:446 or .A:449 or .A:453; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
3.767
TYR253
4.913
VAL256
4.211
ALA269
3.768
VAL270
3.630
LYS271
3.365
GLU286
2.950
VAL289
4.195
MET290
3.302
ILE293
3.105
LEU298
3.400
VAL299
3.532
ILE313
3.631
ILE314
4.992
THR315
3.477
GLU316
3.657
PHE317
3.476
MET318
2.877
GLY321
3.640
ASN322
4.285
LEU354
3.958
|
|||||
| Ligand Name: (3s)-6-(3-Tert-Butyl-5-{[(2,3-Dichlorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | The crystal structure of human abl1 kinase domain in complex with DP-987 | PDB:3QRK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [9] |
| PDB Sequence |
PSSPNYDKWE
236 MERTDITMKH246 KLGGGQYGEV256 YEGVWKKYSL266 TVAVKTLKED276 TMEVEEFLKE 286 AAVMKEIKHP296 NLVQLLGVCT306 REPPFYIITE316 FMTYGNLLDY326 LRECNRQEVN 336 AVVLLYMATQ346 ISSAMEYLEK356 KNFIHRDLAA366 RNCLVGENHL376 VKVADFGLSR 386 LMTGDTYTAH396 AGAKFPIKWT406 APESLAYNKF416 SIKSDVWAFG426 VLLWEIATYG 436 MSPYPGIDLS446 QVYELLEKDY456 RMERPEGCPE466 KVYELMRACW476 QWNPSDRPSF 486 AEIHQAFETM496
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9DP or .9DP2 or .9DP3 or :39DP;style chemicals stick;color identity;select .A:256 or .A:269 or .A:270 or .A:271 or .A:282 or .A:285 or .A:286 or .A:289 or .A:290 or .A:293 or .A:298 or .A:299 or .A:313 or .A:314 or .A:315 or .A:354 or .A:359 or .A:361 or .A:370 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL256
4.087
ALA269
3.120
VAL270
3.944
LYS271
3.507
GLU282
2.701
LYS285
4.524
GLU286
2.669
VAL289
3.907
MET290
3.649
ILE293
3.814
LEU298
4.024
VAL299
3.231
ILE313
3.182
|
|||||
| Ligand Name: 5-[3-(5-formyl-4-hydroxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | The crystal structure of human abl1 kinase domain in complex with ABL2-A5 | PDB:7W7Y | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8IW or .8IW2 or .8IW3 or :38IW;style chemicals stick;color identity;select .A:248 or .A:249 or .A:253 or .A:256 or .A:269 or .A:271 or .A:299 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:367 or .A:368 or .A:370 or .A:380 or .A:382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
3.446
GLY249
4.102
TYR253
3.464
VAL256
3.780
ALA269
3.491
LYS271
1.529
VAL299
3.965
THR315
3.331
GLU316
2.861
PHE317
3.759
|
|||||
| Ligand Name: 1,2,3,4-Tetrahydrogen-staurosporine | Ligand Info | |||||
| Structure Description | Abl kinase domain unligated and in complex with tetrahydrostaurosporine | PDB:2HZ4 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [13] |
| PDB Sequence |
KWEMERTDIT
243 MKHKLGEVYE258 GVWKKYSLTV268 AVKTLKEDTM278 EVEEFLKEAA288 VMKEIKHPNL 298 VQLLGVCTRE308 PPFYIITEFM318 TYGNLLDYLR328 ECNRQEVNAV338 VLLYMATQIS 348 SAMEYLEKKN358 FIHRDLAARN368 CLVGENHLVK378 VADFGLSRLM388 TGDTYTAHAG 398 AKFPIKWTAP408 ESLAYNKFSI418 KSDVWAFGVL428 LWEIATYGMS438 PYPGIDLSQV 448 YELLEKDYRM458 ERPEGCPEKV468 YELMRACWQW478 NPSDRPSFAE488 IHQAFETMFQ 498 ES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ST or .4ST2 or .4ST3 or :34ST;style chemicals stick;color identity;select .A:235 or .A:261 or .A:264 or .A:266 or .A:294 or .A:300 or .A:301 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine | Ligand Info | |||||
| Structure Description | The crystal structure of human abl1 kinase domain in complex with ABL1-A11 | PDB:7W7X | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8DW or .8DW2 or .8DW3 or :38DW;style chemicals stick;color identity;select .A:248 or .A:249 or .A:253 or .A:256 or .A:269 or .A:270 or .A:271 or .A:290 or .A:299 or .A:313 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:367 or .A:368 or .A:370 or .A:380 or .A:381 or .A:382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
3.446
GLY249
3.376
TYR253
3.618
VAL256
3.843
ALA269
3.426
VAL270
4.809
LYS271
3.315
MET290
3.608
VAL299
3.989
ILE313
3.274
THR315
3.119
GLU316
2.846
|
|||||
| Ligand Name: 2-{[(6-Oxo-1,6-Dihydropyridin-3-Yl)methyl]amino}-N-[4-Propyl-3-(Trifluoromethyl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Abl kinase domain in complex with NVP-AEG082 | PDB:2HZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [13] |
| PDB Sequence |
DKWEMERTDI
242 TMKHKLGGGQ252 YGEVYEGVWK262 KYSLTVAVKT272 LKEDTMEVEE282 FLKEAAVMKE 292 IKHPNLVQLL302 GVCTREPPFY312 IITEFMTYGN322 LLDYLRECNR332 QEVNAVVLLY 342 MATQISSAME352 YLEKKNFIHR362 DLAARNCLVG372 ENHLVKVADF382 GLSRLMTGDT 392 YTAHAGAKFP402 IKWTAPESLA412 YNKFSIKSDV422 WAFGVLLWEI432 ATYGMSPYPG 442 IDLSQVYELL452 EKDYRMERPE462 GCPEKVYELM472 RACWQWNPSD482 RPSFAEIHQA 492 FETMF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GIN or .GIN2 or .GIN3 or :3GIN;style chemicals stick;color identity;select .A:248 or .A:256 or .A:269 or .A:270 or .A:271 or .A:286 or .A:289 or .A:290 or .A:293 or .A:298 or .A:299 or .A:313 or .A:314 or .A:315 or .A:316 or .A:317 or .A:318 or .A:354 or .A:359 or .A:360 or .A:361 or .A:370 or .A:379 or .A:380 or .A:381 or .A:382 or .A:385 or .A:387; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU248
3.778
VAL256
3.921
ALA269
3.148
VAL270
4.244
LYS271
3.566
GLU286
2.949
VAL289
3.802
MET290
3.230
ILE293
3.498
LEU298
3.633
VAL299
3.354
ILE313
3.537
ILE314
4.635
THR315
3.361
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The allosteric inhibitor ABL001 enables dual targeting of BCR-ABL1. Nature. 2017 Mar 30;543(7647):733-737. | ||||
| REF 2 | Discovery and characterization of a cell-permeable, small-molecule c-Abl kinase activator that binds to the myristoyl binding site. Chem Biol. 2011 Feb 25;18(2):177-86. | ||||
| REF 3 | Structural and spectroscopic analysis of the kinase inhibitor bosutinib and an isomer of bosutinib binding to the Abl tyrosine kinase domain. PLoS One. 2012;7(4):e29828. | ||||
| REF 4 | Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation. Nature. 2015 Mar 5;519(7541):102-5. | ||||
| REF 5 | Imatinib can act as an Allosteric Activator of Abl Kinase. J Mol Biol. 2022 Jan 30;434(2):167349. | ||||
| REF 6 | Structural factors contributing to the Abl/Lyn dual inhibitory activity of 3-substituted benzamide derivatives. Bioorg Med Chem Lett. 2007 May 15;17(10):2712-7. | ||||
| REF 7 | Structure of the kinase domain of an imatinib-resistant Abl mutant in complex with the Aurora kinase inhibitor VX-680. Cancer Res. 2006 Jan 15;66(2):1007-14. | ||||
| REF 8 | 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 9 | Conformational control inhibition of the BCR-ABL1 tyrosine kinase, including the gatekeeper T315I mutant, by the switch-control inhibitor DCC-2036. Cancer Cell. 2011 Apr 12;19(4):556-68. | ||||
| REF 10 | Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models. J Chem Theory Comput. 2018 May 8;14(5):2721-2732. | ||||
| REF 11 | Organization of the SH3-SH2 unit in active and inactive forms of the c-Abl tyrosine kinase. Mol Cell. 2006 Mar 17;21(6):787-98. | ||||
| REF 12 | A Src-like inactive conformation in the abl tyrosine kinase domain. PLoS Biol. 2006 May;4(5):e144. | ||||
| REF 13 | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia. Acta Crystallogr D Biol Crystallogr. 2007 Jan;63(Pt 1):80-93. | ||||
| REF 14 | 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. | ||||
| REF 15 | Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*. Angew Chem Int Ed Engl. 2021 Jul 26;60(31):17131-17137. | ||||
| REF 16 | Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies. J Med Chem. 2019 Feb 28;62(4):2154-2171. | ||||
| REF 17 | A general strategy for creating "inactive-conformation" abl inhibitors. Chem Biol. 2006 Jul;13(7):779-86. | ||||
| REF 18 | Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity. ACS Chem Biol. 2016 May 20;11(5):1296-304. | ||||
| REF 19 | VX-680/MK-0457 binds also to human ABL1 with inactive DFG conformations. | ||||
| REF 20 | Discovery and characterization of a novel potent type II native and mutant BCR-ABL inhibitor (CHMFL-074) for Chronic Myeloid Leukemia (CML). Oncotarget. 2016 Jul 19;7(29):45562-45574. | ||||
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