Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
ABL1_HUMAN
Ligand General Information  Top
Ligand Name DCC-2036 Ligand Info
Canonical SMILES CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5
InChI 1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChIKey WVXNSAVVKYZVOE-UHFFFAOYSA-N
PubChem Compound ID 25066467
Drug Binding Sites of Target  Top
PDB ID: 3QRJ      The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036
Method X-ray diffraction Resolution 1.82 Å Mutation Yes [1]
PDB Sequence
KWEMERTDIT
243
MKHKLGGGQY
253
GEVYEGVWKK
263
YSLTVAVKTL
273
EVEEFLKEAA
288

VMKEIKHPNL
298
VQLLGVCTRE
308
PPFYIIIEFM
318
TYGNLLDYLR
328
ECNRQEVNAV
338

VLLYMATQIS
348
SAMEYLEKKN
358
FIHRDLAARN
368
CLVGENHLVK
378
VADFGLSRLM
388

TGDTYTAHAG
398
AKFPIKWTAP
408
ESLAYNKFSI
418
KSDVWAFGVL
428
LWEIATYGMS
438

PYPGIDLSQV
448
YELLEKDYRM
458
ERPEGCPEKV
468
YELMRACWQW
478
NPSDRPSFAE
488

IHQAFETM
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU316
3.325
PHE317
3.226
MET318
2.756
THR319
3.812
TYR320
4.938
GLY321
3.932
LEU354
4.318
PHE359
3.756
HIS361
3.799
LEU370
3.590
VAL379
4.229
ALA380
3.454
ASP381
2.873
PHE382
3.130
GLY383
4.363
PDB ID: 3QRI      The crystal structure of human abl1 kinase domain in complex with DCC-2036
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
SMDPSSPNYD
233
KWEMERTDIT
243
MKHKLGGGQY
253
GEVYEGVWKK
263
YSLTVAVKTL
273

KEDTMEVEEF
283
LKEAAVMKEI
293
KHPNLVQLLG
303
VCTREPPFYI
313
ITEFMTYGNL
323

LDYLRECNRQ
333
EVNAVVLLYM
343
ATQISSAMEY
353
LEKKNFIHRD
363
LAARNCLVGE
373

NHLVKVADFG
383
LSRLMTGDTY
393
TAHAGAKFPI
403
KWTAPESLAY
413
NKFSIKSDVW
423

AFGVLLWEIA
433
TYGMSPYPGI
443
DLSQVYELLE
453
KDYRMERPEG
463
CPEKVYELMR
473

ACWQWNPSDR
483
PSFAEIHQAF
493
ETMFQ
Residue
Distance (Å)
LEU248
3.465
VAL256
3.407
ALA269
3.317
LYS271
3.474
GLU282
4.005
LYS285
4.915
GLU286
2.716
VAL289
3.919
MET290
3.590
ILE293
4.087
LEU298
4.039
VAL299
3.184
ILE313
3.608
THR315
3.343
GLU316
3.117
Residue
Distance (Å)
PHE317
3.649
MET318
2.740
THR319
3.904
TYR320
4.771
GLY321
3.740
LEU354
4.272
PHE359
3.495
HIS361
3.601
LEU370
3.747
VAL379
4.310
ALA380
3.515
ASP381
3.196
PHE382
3.293
GLY383
3.875
References  Top
REF 1 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.

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