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 | JNJ-7706621 | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F | ||||
| InChI | 1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22) | ||||
| InChIKey | KDKUVYLMPJIGKA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5330790 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5DT0 Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSCG 291 TLDYLPPEMI301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI 341 SRVEFTFPDF351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSSKP |
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ARG137
2.923
LEU139
3.231
GLY140
3.649
VAL147
3.218
ALA160
3.439
LYS162
4.957
LEU194
3.733
LEU210
3.568
GLU211
2.799
TYR212
3.752
|
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| PDB ID: 5DPV Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [1] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSCGT 292 LDYLPPEMIE302 GRMHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS 342 RVEFTFPDFV352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSSK |
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| PDB ID: 5DR9 Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | ||||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | Yes | [1] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPCGTL 293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT333 YQETYKRISR 343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI383 TANSSKP |
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| PDB ID: 5DR6 Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122 | ||||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | Yes | [1] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPCGTL 293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT333 YQETYKRISR 343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI383 TANSSKP |
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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 .SKE or .SKE2 or .SKE3 or :3SKE;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:147 or .A:160 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:263 or .A:273 or .A:274; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5OBR Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 | ||||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [2] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHGTLDY 295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ335 ETYKRISRVE 345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA385 NSSKP |
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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 .SKE or .SKE2 or .SKE3 or :3SKE;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:147 or .A:160 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:263 or .A:273 or .A:274; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep. 2016 Jun 24;6:28528. | ||||
| REF 2 | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chem Commun (Camb). 2017 Aug 17;53(67):9372-9375. | ||||
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