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 Axitinib Ligand Info
Canonical SMILES CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4
InChI 1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
InChIKey RITAVMQDGBJQJZ-FMIVXFBMSA-N
PubChem Compound ID 6450551
Drug Binding Sites of Target  Top
PDB ID: 4WA9      The crystal structure of human abl1 wild type kinase domain in complex with axitinib
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
DKWEMERTDI
242
TMKHKLGGGQ
252
YGEVYEGVWK
262
KYSLTVAVKT
272
LKEDTMEVEE
282

FLKEAAVMKE
292
IKHPNLVQLL
302
GVCTREPPFY
312
IITEFMTYGN
322
LLDYLRECNR
332

QEVNAVVLLY
342
MATQISSAME
352
YLEKKNFIHR
362
DLAARNCLVG
372
ENHLVKVADF
382

GLSRLMTGDT
392
YTAHAGAKFP
402
IKWTAPESLA
412
YNKFSIKSDV
422
WAFGVLLWEI
432

ATYGMSPYPG
442
IDLSQVYELL
452
EKDYRMERPE
462
GCPEKVYELM
472
RACWQWNPSD
482

RPSFAEIHQA
492
FETMFQESSI
502
SDEVEK
Residue
Distance (Å)
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
Residue
Distance (Å)
PHE317
3.420
MET318
2.755
THR319
3.670
TYR320
4.577
GLY321
3.598
ASN322
4.736
ARG367
4.973
ASN368
3.552
LEU370
3.390
ALA380
3.561
PHE382
3.479
PDB ID: 4TWP      The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
DKWEMERTDI
242
TMKHKLGGGQ
252
YGEVYEGVWK
262
KYSLTVAVKT
272
LEVEEFLKEA
287

AVMKEIKHPN
297
LVQLLGVCTR
307
EPPFYIIIEF
317
MTYGNLLDYL
327
RECNRQEVNA
337

VVLLYMATQI
347
SSAMEYLEKK
357
NFIHRDLAAR
367
NCLVGENHLV
377
KVADFGLSRL
387

MTGDTYTAHA
397
GAKFPIKWTA
407
PESLAYNKFS
417
IKSDVWAFGV
427
LLWEIATYGM
437

SPYPGIDLSQ
447
VYELLEKDYR
457
MERPEGCPEK
467
VYELMRACWQ
477
WNPSDRPSFA
487

EIHQAFETMF
497
QESSIS
Residue
Distance (Å)
LEU248
3.616
GLY249
4.119
TYR253
2.880
VAL256
3.926
ALA269
3.644
LYS271
2.688
GLU286
4.062
VAL299
4.712
ILE315
4.301
GLU316
2.720
PHE317
3.332
Residue
Distance (Å)
MET318
2.724
THR319
3.263
TYR320
4.311
GLY321
3.508
ASN322
4.966
ARG367
3.950
ASN368
2.928
LEU370
3.237
ALA380
3.944
ASP381
3.103
References  Top
REF 1 Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation. Nature. 2015 Mar 5;519(7541):102-5.

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