Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87675 | Target Info | |||
| Target Name | Aurora kinase A (AURKA) | ||||
| Synonyms | hARK1; Serine/threonine-protein kinase aurora-A; Serine/threonine-protein kinase 6; Serine/threonine-protein kinase 15; Serine/threonine kinase 15; STK6; STK15; IAK1; Breast tumor-amplified kinase; BTAK; Aurora/IPL1-related kinase 1; Aurora-related kinase 1; Aurora-A; Aurora 2; AYK1; AURA; ARK1; ARK-1; AIRK1; AIK | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | AURKA | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | MLN8054 | Ligand Info | |||
| Canonical SMILES | C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O | ||||
| InChI | 1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) | ||||
| InChIKey | HHFBDROWDBDFBR-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11712649 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2WTV Aurora-A Inhibitor Structure | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 RGEVYKELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRLGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SK
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ARG137
4.961
LEU139
3.728
GLY140
3.623
LYS141
3.849
GLY142
4.134
VAL147
3.600
ALA160
4.022
LYS162
3.550
LEU194
3.573
LEU210
3.984
GLU211
3.346
TYR212
2.999
ALA213
2.823
PRO214
4.573
|
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| PDB ID: 2WTW Aurora-A Inhibitor Structure (2nd crystal form) | ||||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPRGE217 VYKELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVHAPSCGTL 293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT333 YQETYKRISR 343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI383 TANSSK |
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ARG137
3.426
LEU139
3.797
GLY140
3.318
LYS141
3.703
VAL147
3.248
ALA160
3.781
LYS162
2.862
LEU194
3.226
LEU210
3.625
GLU211
2.998
TYR212
3.571
|
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| PDB ID: 2X81 STRUCTURE OF AURORA A IN COMPLEX WITH MLN8054 | ||||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [2] |
| PDB Sequence |
QWALEDFEIG
136 RPLGFGNVYL149 AREKQSKFIL159 ALKVLFKAQL169 EKAGVEHQLR179 REVEIQSHLR 189 HPNILRLYGY199 FHDATRVYLI209 LEYAPLGTVY219 RELQKLSKFD229 EQRTATYITE 239 LANALSYCHS249 KRVIHRDIKP259 ENLLLGSAGE269 LKIAGTLDYL296 PPEMIEGRMH 306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF346 TFPDFVTEGA 356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SS
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of an Aurora-A mutant that mimics Aurora-B bound to MLN8054: insights into selectivity and drug design. Biochem J. 2010 Mar 15;427(1):19-28. | ||||
| REF 2 | Drug-resistant aurora A mutants for cellular target validation of the small molecule kinase inhibitors MLN8054 and MLN8237. ACS Chem Biol. 2010 Jun 18;5(6):563-76. | ||||
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