Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | PD-0166326 | Ligand Info | |||
| Canonical SMILES | CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=CC(=C4)CO | ||||
| InChI | 1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26) | ||||
| InChIKey | ZIQFYVPVJZEOFS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 447700 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1OPL Structural basis for the auto-inhibition of c-Abl tyrosine kinase | ||||||
| Method | X-ray diffraction | Resolution | 3.42 Å | Mutation | Yes | [1] |
| PDB Sequence |
DPNLFVALYD
90 FVASGDNTLS100 ITKGEKLRVL110 GYNHNGEWCE120 AQTKNGQGWV130 PSNYITPVNS 140 LEKHSWYHGP150 VSRNAAEYLL160 SSGINGSFLV170 RESESSPGQR180 SISLRYEGRV 190 YHYRINTASD200 GKLYVSSESR210 FNTLAELVHH220 HSTVADGLIT230 TLHYPAPKRN 240 KPTVYGVSPN250 YDKWEMERTD260 ITMKHKLGGG270 QYGEVYEGVW280 KKYSLTVAVK 290 TLKEDTMEVE300 EFLKEAAVMK310 EIKHPNLVQL320 LGVCTREPPF330 YIITEFMTYG 340 NLLDYLRECN350 RQEVNAVVLL360 YMATQISSAM370 EYLEKKNFIH380 RNLAARNCLV 390 GENHLVKVAD400 FGLSRLMTGD410 TYTAHAGAKF420 PIKWTAPESL430 AYNKFSIKSD 440 VWAFGVLLWE450 IATYGMSPYP460 GIDLSQVYEL470 LEKDYRMERP480 EGCPEKVYEL 490 MRACWQWNPS500 DRPSFAEIHQ510 AFETMFQESS520 ISDEVEKELG530 K |
|||||
|
|
LEU267
3.823
GLY268
3.926
TYR272
3.143
VAL275
3.519
GLU277
4.921
ALA288
3.489
VAL289
3.927
LYS290
3.628
GLU305
3.131
MET309
3.398
VAL318
4.035
ILE332
3.691
|
|||||
| PDB ID: 2FO0 Organization of the SH3-SH2 Unit in Active and Inactive Forms of the c-Abl Tyrosine Kinase | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
HIS265
4.934
LEU267
3.741
GLY268
4.226
TYR272
3.329
VAL275
3.663
GLU277
4.056
ALA288
3.515
VAL289
3.940
LYS290
3.624
GLU305
3.448
MET309
3.407
VAL318
3.945
ILE332
3.709
|
|||||
| PDB ID: 2G2H A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [3] |
| 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
|
|||||
|
|
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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the autoinhibition of c-Abl tyrosine kinase. Cell. 2003 Mar 21;112(6):859-71. | ||||
| REF 2 | 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 3 | A Src-like inactive conformation in the abl tyrosine kinase domain. PLoS Biol. 2006 May;4(5):e144. | ||||
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