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 Thiophosphoric acid o-((adenosyl-phospho)phospho)-s-acetamidyl-diester Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N
InChI 1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKey ZAOVTTQZIXCKOL-JJNLEZRASA-N
PubChem Compound ID 5287416
Drug Binding Sites of Target  Top
PDB ID: 2G1T      A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
YDKWEMERTD
241
ITMKHKLGGG
251
QYGEVYEGVW
261
KKYSLTVAVK
271
TLKEDTMEVE
281

EFLKEAAVMK
291
EIKHPNLVQL
301
LGVCTREPPF
311
YIITEFMTYG
321
NLLDYLRECN
331

RQEVNAVVLL
341
YMATQISSAM
351
EYLEKKNFIH
361
RDLAARNCLV
371
GENHLVKVAD
381

FGLSRLMTGD
391
TYTAHAGAKF
401
PIKWTAPESL
411
AYNKFSIKSD
421
VWAFGVLLWE
431

IATYGMSPYP
441
GIDLSQVYEL
451
LEKDYRMERP
461
EGCPEKVYEL
471
MRACWQWNPS
481

DRPSFAEIHQ
491
AFETMFQESS
501
I
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU316
2.957
PHE317
3.771
MET318
2.968
GLY321
4.679
ASN322
2.804
ASP325
4.745
ASP363
3.808
ARG367
2.836
ASN368
2.983
LEU370
3.362
ASP381
2.788
PRO402
4.412
PDB ID: 2G2F      A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [1]
PDB Sequence
YDKWEMERTD
241
ITMKHKLGGG
251
QYGEVYEGVW
261
KKYSLTVAVK
271
TLKEDTMEVE
281

EFLKEAAVMK
291
EIKHPNLVQL
301
LGVCTREPPF
311
YIITEFMTYG
321
NLLDYLRECN
331

RQEVNAVVLL
341
YMATQISSAM
351
EYLEKKNFIH
361
RDLAARNCLV
371
GENHLVKVAD
381

FGLSRLMTGD
391
TYTAPAGAKF
401
PIKWTAPESL
411
AYNKFSIKSD
421
VWAFGVLLWE
431

IATYGMSPYP
441
GIDLSQVYEL
451
LEKDYRMERP
461
EGCPEKVYEL
471
MRACWQWNPS
481

DRPSFAEIHQ
491
AFETMFQESS
501
ISDEV
Residue
Distance (Å)
LEU248
3.390
GLY249
3.911
GLY250
3.401
GLY251
2.939
GLN252
3.339
TYR253
3.871
GLY254
3.706
GLU255
4.933
VAL256
3.197
ALA269
3.528
LYS271
3.445
Residue
Distance (Å)
VAL299
4.449
THR315
3.608
GLU316
3.248
PHE317
3.621
MET318
3.180
GLY321
4.486
ASN322
2.744
ASP363
3.628
ARG367
3.727
ASN368
4.005
LEU370
3.774
References  Top
REF 1 A Src-like inactive conformation in the abl tyrosine kinase domain. PLoS Biol. 2006 May;4(5):e144.

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