Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T85943 | Target Info | |||
| Target Name | Proto-oncogene c-Src (SRC) | ||||
| Synonyms | pp60c-src; Tyrosine kinase (pp60(src)); Src tyrosine kinase; SRC1; Proto-oncogene tyrosine-protein kinase Src; Pp60(src); P60-Src; C-src TK; C-Src | ||||
| Target Type | Successful Target | ||||
| Gene Name | SRC | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Bosutinib | Ligand Info | |||
| Canonical SMILES | CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC | ||||
| InChI | 1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | ||||
| InChIKey | UBPYILGKFZZVDX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5328940 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4MXO human Src kinase bound to kinase inhibitor bosutinib | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
KDAWEIPRES
266 LRLEVKLGQG276 CFGEVWMGTW286 NGTTRVAIKT296 LKPGTMSPEA306 FLQEAQVMKK 316 LRHEKLVQLY326 AVVSEEPIYI336 VTEYMSKGSL346 LDFLKGETGK356 YLRLPQLVDM 366 AAQIASGMAY376 VERMNYVHRD386 LRAANILVGE396 NLVCKVADFG406 LARLIEFPIK 427 WTAPEAALYG437 RFTIKSDVWS447 FGILLTELTT457 KGRVPYPGMV467 NREVLDQVER 477 GYRMPCPPEC487 PESLHDLMCQ497 CWRKEPEERP507 TFEYLQAFLE517 DYFTSTEPQY 527 QPGENL
|
|||||
|
|
LEU273
3.454
GLY274
4.949
VAL281
3.911
ALA293
3.007
ILE294
3.566
LYS295
3.284
GLU310
3.278
MET314
3.364
VAL323
3.475
ILE336
3.441
VAL337
4.286
|
|||||
| PDB ID: 4MXY Src M314L T338M double mutant bound to kinase inhibitor bosutinib | ||||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [1] |
| PDB Sequence |
KDAWEIPRES
266 LRLEVKLGQG276 CFGEVWMGTW286 NGTTRVAIKT296 LKPGTMSPEA306 FLQEAQVLKK 316 LRHEKLVQLY326 AVVSEEPIYI336 VMEYMSKGSL346 LDFLKGETGK356 YLRLPQLVDM 366 AAQIASGMAY376 VERMNYVHRD386 LRAANILVGE396 NLVCKVADFG406 LARLIEFPIK 427 WTAPEAALYG437 RFTIKSDVWS447 FGILLTELTT457 KGRVPYPGMV467 NREVLDQVER 477 GYRMPCPPEC487 PESLHDLMCQ497 CWRKEPEERP507 TFEYLQAFLE517 DYFTSTEPQY 527 QPGENL
|
|||||
|
|
LEU273
3.741
GLY274
4.894
VAL281
3.881
ALA293
3.401
ILE294
4.142
LYS295
2.986
GLU310
2.624
VAL323
3.260
ILE336
3.429
VAL337
4.942
MET338
3.237
|
|||||
| PDB ID: 4MXZ Src M314L T338M double mutant bound to kinase inhibitor bosutinib | ||||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [1] |
| PDB Sequence |
KDAWEIPRES
266 LRLEVKLGQG276 CFGEVWMGTW286 NGTTRVAIKT296 LKPGTMSPEA306 FLQEAQVLKK 316 LRHEKLVQLY326 AVVSEEPIYI336 VMEYMSKGSL346 LDFLKGETGK356 YLRLPQLVDM 366 AAQIASGMAY376 VERMNYVHRD386 LRAANILVGE396 NLVCKVADFG406 LARLIEFPIK 427 WTAPEAALYG437 RFTIKSDVWS447 FGILLTELTT457 KGRVPYPGMV467 NREVLDQVER 477 GYRMPCPPEC487 PESLHDLMCQ497 CWRKEPEERP507 TFEYLQAFLE517 DYFTSTEPQY 527 QPGENL
|
|||||
|
|
LEU273
3.741
GLY274
4.894
VAL281
3.881
ALA293
3.401
ILE294
4.142
LYS295
2.986
GLU310
2.624
VAL323
3.260
ILE336
3.429
VAL337
4.942
MET338
3.237
|
|||||
| PDB ID: 4MXX Human Src A403T mutant bound to kinase inhibitor bosutinib | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
KDAWEIPRES
266 LRLEVKLGQG276 CFGEVWMGTW286 NGTTRVAIKT296 LKPGTMSPEA306 FLQEAQVMKK 316 LRHEKLVQLY326 AVVSEEPIYI336 VTEYMSKGSL346 LDFLKGETGK356 YLRLPQLVDM 366 AAQIASGMAY376 VERMNYVHRD386 LRAANILVGE396 NLVCKVTDFG406 LARLIEFPIK 427 WTAPEAALYG437 RFTIKSDVWS447 FGILLTELTT457 KGRVPYPGMV467 NREVLDQVER 477 GYRMPCPPEC487 PESLHDLMCQ497 CWRKEPEERP507 TFEYLQAFLE517 DYFTSTEPQY 527 QPGENL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DB8 or .DB82 or .DB83 or :3DB8;style chemicals stick;color identity;select .A:273 or .A:281 or .A:293 or .A:294 or .A:295 or .A:310 or .A:314 or .A:323 or .A:336 or .A:337 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:343 or .A:344 or .A:345 or .A:393 or .A:403 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.322
VAL281
4.106
ALA293
2.895
ILE294
3.717
LYS295
3.218
GLU310
3.663
MET314
3.505
VAL323
3.591
ILE336
3.285
VAL337
4.218
THR338
3.174
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A conserved water-mediated hydrogen bond network defines bosutinib's kinase selectivity. Nat Chem Biol. 2014 Feb;10(2):127-32. | ||||
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