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 Nilotinib Ligand Info
Canonical SMILES CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI 1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
InChIKey HHZIURLSWUIHRB-UHFFFAOYSA-N
PubChem Compound ID 644241
Drug Binding Sites of Target  Top
PDB ID: 5MO4      ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib
Method X-ray diffraction Resolution 2.17 Å Mutation No [1]
PDB Sequence
NLFVALYDFV
92
ASGDNTLSIT
102
KGEKLRVLGY
112
NHNGEWCEAQ
122
TKNGQGWVPS
132

NYITPVNSLE
142
KHSWYHGPVS
152
RNAAEYLLSS
162
GINGSFLVRE
172
SESSPGQRSI
182

SLRYEGRVYH
192
YRINTASDGK
202
LYVSSESRFN
212
TLAELVHHHS
222
TVADGLITTL
232

HYPAPKRNKP
242
TVYGVSPNYD
252
KWEMERTDIT
262
MKHKLGGGQY
272
GEVYEGVWKK
282

YSLTVAVKTL
292
KEDEVEEFLK
304
EAAVMKEIKH
314
PNLVQLLGVC
324
TREPPFYIII
334

EFMTYGNLLD
344
YLRECNRQEV
354
NAVVLLYMAT
364
QISSAMEYLE
374
KKNFIHRNLA
384

ARNCLVGENH
394
LVKVADFFPI
422
KWTAPESLAY
432
NKFSIKSDVW
442
AFGVLLWEIA
452

TYGMSPYPGI
462
DLSQVYELLE
472
KDYRMERPEG
482
CPEKVYELMR
492
ACWQWNPSDR
502

PSFAEIHQAF
512
ETMFQESSIS
522
DEVEKELGK
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE333
4.910
ILE334
3.253
GLU335
4.929
PHE336
3.446
MET337
2.842
THR338
4.921
GLY340
3.860
LEU373
4.180
PHE378
3.629
HIS380
3.383
LEU389
3.697
VAL398
3.753
ALA399
3.197
ASP400
3.014
PHE401
3.337
PDB ID: 3CS9      Human ABL kinase in complex with nilotinib
Method X-ray diffraction Resolution 2.21 Å Mutation No [2]
PDB Sequence
DKWEMERTDI
242
TMKHKLGGGQ
252
YGEVYEGVWK
262
KYSLTVAVKT
272
LKEVEEFLKE
286

AAVMKEIKHP
296
NLVQLLGVCT
306
REPPFYIITE
316
FMTYGNLLDY
326
LRECNRQEVN
336

AVVLLYMATQ
346
ISSAMEYLEK
356
KNFIHRDLAA
366
RNCLVGENHL
376
VKVADFGLSR
386

LMTGDTYTAH
396
AGAKFPIKWT
406
APESLAYNKF
416
SIKSDVWAFG
426
VLLWEIATYG
436

MSPYPGIDLS
446
QVYELLEKDY
456
RMERPEGCPE
466
KVYELMRACW
476
QWNPSDRPSF
486

AEIHQAFETM
496
FQES
Residue
Distance (Å)
LEU248
3.616
TYR253
3.688
VAL256
3.924
ALA269
3.433
VAL270
4.026
LYS271
3.545
LYS285
3.828
GLU286
2.990
VAL289
3.859
MET290
3.377
ILE293
3.379
LEU298
3.802
VAL299
3.291
ILE313
3.657
Residue
Distance (Å)
ILE314
4.814
THR315
2.915
GLU316
4.592
PHE317
3.736
MET318
2.978
GLY321
3.841
LEU354
4.417
PHE359
3.755
HIS361
3.436
LEU370
3.924
VAL379
3.798
ALA380
2.972
ASP381
3.082
PHE382
3.369
References  Top
REF 1 The allosteric inhibitor ABL001 enables dual targeting of BCR-ABL1. Nature. 2017 Mar 30;543(7647):733-737.
REF 2 Characterization of AMN107, a selective inhibitor of native and mutant Bcr-Abl. Cancer Cell. 2005 Feb;7(2):129-41.

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