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 | L-betagamma-meATP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | ||||
| InChIKey | UFZTZBNSLXELAL-IOSLPCCCSA-N | ||||
| PubChem Compound ID | 91532 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6CPF Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP in an active conformation | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVHAPSSGTL 293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT333 YQETYKRISR 343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI383 TANSSKPSN |
|||||
|
|
LEU139
2.663
GLY140
2.399
LYS141
3.925
GLY142
2.492
LYS143
1.708
PHE144
2.481
GLY145
3.300
VAL147
2.448
ALA160
2.462
LYS162
2.412
LEU164
3.991
LEU194
2.449
|
|||||
| PDB ID: 6C83 Structure of Aurora A (122-403) bound to inhibitory Monobody Mb2 and AMPPCP | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [2] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG291 TLDYLPPEMI 301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI341 SRVEFTFPDF 351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSSK
|
|||||
|
|
||||||
| PDB ID: 5G15 Structure Aurora A (122-403) bound to activating monobody Mb1 and AMPPCP | ||||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [2] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSKP
|
|||||
|
|
||||||
| PDB ID: 4C3P Structure of dephosphorylated Aurora A (122-403) bound to TPX2 and AMPPCP | ||||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [3] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRTTLCGTLD294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY 334 QETYKRISRV344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT 384 ANSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:147 or .A:160 or .A:162 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:217 or .A:260 or .A:261 or .A:263 or .A:274; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4C3R Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP | ||||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [3] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHGTLDYL 296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF 346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:147 or .A:160 or .A:162 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:217 or .A:256 or .A:258 or .A:260 or .A:261 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.485
GLY140
3.439
LYS141
3.352
GLY142
3.199
LYS143
2.865
PHE144
4.580
VAL147
3.281
ALA160
3.405
LYS162
2.757
LEU194
3.580
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Dynamics of human protein kinase Aurora A linked to drug selectivity. Elife. 2018 Jun 14;7:e36656. | ||||
| REF 2 | Allosteric modulation of a human protein kinase with monobodies. Proc Natl Acad Sci U S A. 2019 Jul 9;116(28):13937-13942. | ||||
| REF 3 | Molecular mechanism of Aurora A kinase autophosphorylation and its allosteric activation by TPX2. Elife. 2014 May 27;3:e02667. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.