Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ammonia | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A bound to a hydrocarbon-stapled proteomimetic of TPX2 | PDB:5LXM | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [1] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTLAGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSKPSN
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| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | Crystal structures of human kinase Aurora A | PDB:4O0S | ||||
| Method | X-ray diffraction | Resolution | 2.50 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 RTLCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSKPS
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Aurora A Kinase in complex with ATP in space group P41212 | PDB:5DNR | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTLCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSKP
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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 .ATP or .ATP2 or .ATP3 or :3ATP;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:145 or .A:147 or .A:160 or .A:162 or .A:181 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:217 or .A:256 or .A:260 or .A:261 or .A:263 or .A:274 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
3.824
GLY140
3.391
LYS141
3.704
GLY142
3.251
LYS143
3.309
PHE144
3.798
GLY145
3.132
VAL147
3.575
ALA160
3.487
LYS162
2.678
GLU181
3.314
LEU194
3.622
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AT9283 | Ligand Info | |||||
| Structure Description | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | PDB:6CPG | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [4] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WCGTLDYLPP 298 EMIEGRMHDE308 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY338 KRISRVEFTF 348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANS
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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 .35R or .35R2 or .35R3 or :335R;style chemicals stick;color identity;select .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:263 or .A:273; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.179
PRO138
2.929
LEU139
2.596
GLY140
2.216
LYS141
3.311
GLY142
4.887
VAL147
2.439
ALA160
2.885
LYS162
3.400
LEU194
3.056
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| Ligand Name: PHA-739358 | Ligand Info | |||||
| Structure Description | Structure of Aurora-2 in complex with PHA-739358 | PDB:2J50 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [5] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVTLCGTLDY 295 LPPEMIEDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSSK389 |
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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 .627 or .6272 or .6273 or :3627;style chemicals stick;color identity;select .A:139 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:262 or .A:263 or .A:273 or .A:274 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
3.969
LYS141
3.936
GLY142
4.151
VAL147
4.125
ALA160
3.599
LYS162
2.545
LEU194
3.691
LEU210
3.729
GLU211
2.787
TYR212
3.413
ALA213
2.757
PRO214
3.238
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| Ligand Name: LY3295668 | Ligand Info | |||||
| Structure Description | Aurora A ligand complex | PDB:6C2R | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [6] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVTLDYLPPE 299 MIEGRMHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSSK389 |
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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 .EG7 or .EG72 or .EG73 or :3EG7;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:262 or .A:263 or .A:273 or .A:274 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.657
LEU139
2.157
GLY140
3.350
LYS141
4.710
VAL147
2.993
ALA160
3.174
LYS162
4.544
LEU194
3.396
LEU210
3.342
GLU211
1.957
TYR212
3.219
ALA213
1.878
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| Ligand Name: VX-680 | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora A in complex with VX-680 and TPX2 | PDB:3E5A | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [7] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSK
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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 .VX6 or .VX62 or .VX63 or :3VX6;style chemicals stick;color identity;select .A:139 or .A:140 or .A:144 or .A:147 or .A:160 or .A:162 or .A:181 or .A:185 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:224 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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LEU139
3.426
GLY140
3.913
PHE144
3.532
VAL147
3.699
ALA160
3.685
LYS162
3.934
GLU181
4.632
GLN185
4.930
LEU194
3.966
LEU210
3.995
GLU211
2.714
TYR212
3.341
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: MLN8054 | Ligand Info | |||||
| Structure Description | Aurora-A Inhibitor Structure | PDB:2WTV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZL or .ZZL2 or .ZZL3 or :3ZZL;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276 or .A:278 or .A:279; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: MK-5108 | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora A Kinase Domain Bound to MK-5108 | PDB:5EW9 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [9] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHRLCGTL 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 .5VC or .5VC2 or .5VC3 or :35VC;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:263 or .A:273 or .A:275 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
3.790
GLY140
3.856
LYS141
4.094
GLY142
4.131
VAL147
3.867
ALA160
3.432
LYS162
3.728
LEU194
3.857
LEU210
3.430
GLU211
3.329
TYR212
3.861
ALA213
2.733
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| Ligand Name: N-(6-(4-hydroxyphenyl)-1H-indazol-3-yl)butyramide | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora2 kinase in complex with a GSK3beta inhibitor | PDB:3LAU | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [10] |
| PDB Sequence |
MKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFLDYLPPEM 300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR340 ISRVEFTFPD 350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSKP390 S |
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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 .OFI or .OFI2 or .OFI3 or :3OFI;style chemicals stick;color identity;select .A:137 or .A:139 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:214 or .A:215 or .A:216 or .A:220 or .A:263 or .A:273 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Aurora-A kinase domain in complex with vNAR-D01 (crystal form 1) | PDB:5L8L | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [11] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTLAGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSK
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:143 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:261 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Aurora-A kinase domain in complex with vNAR-D01 (crystal form 1) | PDB:5L8L | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [11] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTLAGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSK
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:255 or .A:256 or .A:258 or .A:286 or .A:287 or .A:289 or .A:290 or .A:296 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Aurora-A Inhibitor Structure | PDB:2WTV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:286 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:337; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | Aurora-A kinase domain in complex with Coenzyme A | PDB:6I2U | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [12] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 LCGTLDYLPP298 EMIEGRMHDE308 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY 338 KRISRVEFTF348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS 388 KPS
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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 .COA or .COA2 or .COA3 or :3COA;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:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:163 or .A:164 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:217 or .A:219 or .A:220 or .A:260 or .A:261 or .A:263 or .A:274 or .A:290 or .A:291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
3.469
GLY140
3.872
LYS141
4.173
GLY142
2.869
LYS143
2.750
PHE144
2.533
GLY145
2.555
ASN146
3.336
VAL147
3.535
ALA160
3.679
LYS162
2.914
VAL163
4.779
LEU164
3.922
LEU194
3.609
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| Ligand Name: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A bound to a hydrocarbon-stapled proteomimetic of TPX2 | PDB:5LXM | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [1] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTLAGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSKPSN
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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 .P4G or .P4G2 or .P4G3 or :3P4G;style chemicals stick;color identity;select .A:277 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:296 or .A:334 or .A:338; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Structure Aurora A (122-403) bound to activating monobody Mb1 and AMPPCP | PDB:5G15 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [13] |
| 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
|
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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 .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:164 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:217 or .A:263 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Aurora A kinase activated mutant (T287D) in complex with ADPNP | PDB:2C6D | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| PDB Sequence |
RQWALEDFEI
134 GRPLGKGKFG144 NVYLAREKQS154 KFILALKVLF164 KAQLEKAGVE174 HQLRREVEIQ 184 SHLRHPNILR194 LYGYFHDATR204 VYLILEYAPL214 GTVYRELQKL224 SKFDEQRTAT 234 YITELANALS244 YCHSKRVIHR254 DIKPENLLLG264 SAGELKIADF274 GWSVHGTLDY 294 LPPEMIEGRM304 HDEKVDLWSL314 GVLCYEFLVG324 KPPFEANTYQ334 ETYKRISRVE 344 FTFPDFVTEG354 ARDLISRLLK364 HNPSQRPMLR374 EVLEHPWITA384 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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:138 or .A:139 or .A:146 or .A:159 or .A:161 or .A:193 or .A:209 or .A:210 or .A:211 or .A:212 or .A:216 or .A:259 or .A:260 or .A:262 or .A:276 or .A:277 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(1H-pyrazol-3-yl)-1H-benzimidazole | Ligand Info | |||||
| Structure Description | Structure determination of Aurora Kinase in complex with inhibitor | PDB:2W1D | ||||
| Method | X-ray diffraction | Resolution | 2.97 Å | Mutation | No | [15] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVGTLDYLP 297 PEMIEGRMHD307 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY338 KRISRVEFTF 348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS388 KH |
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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 .L0D or .L0D2 or .L0D3 or :3L0D;style chemicals stick;color identity;select .A:137 or .A:139 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:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: JNJ-7706621 | Ligand Info | |||||
| Structure Description | Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | PDB:5DT0 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [3] |
| 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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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:162 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2np8 | Ligand Info | |||||
| Structure Description | Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors | PDB:2NP8 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [16] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRT 292 LDYLPPEMIE302 GRMHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS 342 RVEFTFPDFV352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSS |
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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 .CC3 or .CC32 or .CC33 or :3CC3;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:145 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.332
LEU139
3.772
GLY140
3.812
LYS141
4.255
GLY142
2.872
LYS143
2.918
GLY145
4.335
VAL147
3.375
ALA160
3.601
LYS162
3.712
LEU194
3.766
|
|||||
| Ligand Name: 4-(4-Methylpiperazin-1-Yl)-N-[5-(2-Thienylacetyl)-1,5-Dihydropyrrolo[3,4-C]pyrazol-3-Yl]benzamide | Ligand Info | |||||
| Structure Description | Structure of Aurora-2 in complex with PHA-680626 | PDB:2J4Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| 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 NSSK
|
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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 .626 or .6262 or .6263 or :3626;style chemicals stick;color identity;select .A:139 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:262 or .A:263 or .A:273 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
3.856
VAL147
3.958
ALA160
3.413
LYS162
4.332
LEU194
3.565
LEU210
3.923
GLU211
2.740
TYR212
3.476
ALA213
2.847
PRO214
3.247
LEU215
4.177
|
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| Ligand Name: Arsenic | Ligand Info | |||||
| Structure Description | Structure of Aurora-2 in complex with PHA-680626 | PDB:2J4Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| 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 NSSK
|
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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 .ARS or .ARS2 or .ARS3 or :3ARS;style chemicals stick;color identity;select .A:193 or .A:243 or .A:244 or .A:247 or .A:252 or .A:255 or .A:274 or .A:289 or .A:290 or .A:300 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3E)-N-(2,6-Diethylphenyl)-3-{[4-(4-methylpiperazin-1-YL)benzoyl]imino}pyrrolo[3,4-C]pyrazole-5(3H)-carboxamide | Ligand Info | |||||
| Structure Description | Aurora-2 T287D T288D complexed with PHA-680632 | PDB:2BMC | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [17] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVTLDYLPP 298 EMIEGRMHDE308 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY338 KRISRVEFTF 348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS388 KPSNCQ |
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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 .MPY or .MPY2 or .MPY3 or :3MPY;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:146 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:261 or .A:263 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.761
GLY140
3.375
LYS141
3.598
GLY142
3.672
GLY145
4.077
ASN146
4.789
VAL147
3.322
ALA160
3.545
LYS162
3.213
LEU194
3.937
LEU210
4.149
|
|||||
| Ligand Name: 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[(3E)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-6-methyl-2-oxopyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | PDB:7O2V | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [18] |
| PDB Sequence |
KQKNEESKKR
126 QWALEDFEIG136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH 176 QLRREVEIQS186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS 226 KFDEQRTATY236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG 276 WSVCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSKP
|
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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 .V0K or .V0K2 or .V0K3 or :3V0K;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:163 or .A:164 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:219 or .A:220 or .A:255 or .A:256 or .A:258 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275 or .A:290 or .A:291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
4.184
LEU139
2.290
GLY140
2.908
LYS141
2.921
GLY142
3.047
LYS143
3.271
PHE144
4.503
GLY145
2.537
ASN146
3.639
VAL147
3.592
ALA160
3.771
LYS162
2.459
VAL163
4.884
LEU164
4.678
LEU194
4.077
LEU210
3.614
GLU211
3.460
TYR212
2.934
|
|||||
| Ligand Name: Ethyl (9s)-9-[5-(1h-Benzimidazol-2-Ylsulfanyl)furan-2-Yl]-8-Hydroxy-5,6,7,9-Tetrahydro-2h-Pyrrolo[3,4-B]quinoline-3-Carboxylate | Ligand Info | |||||
| Structure Description | SAR156497 an exquisitely selective inhibitor of Aurora kinases | PDB:4UYN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [19] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 LDYLPPEMIE 302 GRMHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS342 RVEFTFPDFV 352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSSKPS
|
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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 .Y3M or .Y3M2 or .Y3M3 or :3Y3M;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:147 or .A:160 or .A:162 or .A:164 or .A:178 or .A:181 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:216 or .A:217 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.923
GLY140
3.704
LYS141
3.831
GLY142
4.290
VAL147
3.383
ALA160
3.416
LYS162
2.659
LEU164
3.686
LEU178
3.748
GLU181
3.982
VAL182
3.801
GLN185
2.544
LEU194
3.833
|
|||||
| Ligand Name: (4s)-4-(2-Fluorophenyl)-2,4,6,7,8,9-Hexahydro-5h-Pyrazolo[3,4-B][1,7]naphthyridin-5-One | Ligand Info | |||||
| Structure Description | SAR156497 an exquisitely selective inhibitor of Aurora kinases | PDB:4UZH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| PDB Sequence |
MKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFLDYLPPEM 300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR340 ISRVEFTFPD 350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSKP390 SN |
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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 .JVE or .JVE2 or .JVE3 or :3JVE;style chemicals stick;color identity;select .A:139 or .A:140 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:273 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl (9s)-9-[3-(1h-Benzimidazol-2-Yloxy)phenyl]-8-Oxo-4,5,6,7,8,9-Hexahydro-2h-Pyrrolo[3,4-B]quinoline-3-Carboxylate | Ligand Info | |||||
| Structure Description | SAR156497 an exquisitely selective inhibitor of Aurora kinases | PDB:4UZD | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [19] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 RRTTLCGTLD 294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV 344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSS |
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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 .QMN or .QMN2 or .QMN3 or :3QMN;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:147 or .A:160 or .A:162 or .A:164 or .A:178 or .A:181 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:263 or .A:273 or .A:275 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.873
GLY140
3.843
LYS141
3.334
GLY142
4.415
VAL147
3.457
ALA160
3.674
LYS162
2.847
LEU164
4.540
LEU178
3.524
GLU181
4.367
VAL182
3.802
GLN185
2.281
LEU194
3.540
|
|||||
| Ligand Name: Acetamide, 2-(benzoimidazol-1-yl)-N-phenethyl- | Ligand Info | |||||
| Structure Description | Aurora-A in complex with shape-diverse fragment 55 | PDB:6R4A | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [20] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
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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 .JRT or .JRT2 or .JRT3 or :3JRT;style chemicals stick;color identity;select .A:166 or .A:175 or .A:178 or .A:179 or .A:182 or .A:183 or .A:199 or .A:201 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one | Ligand Info | |||||
| Structure Description | Aurora-A in complex with shape-diverse fragment 58 | PDB:6R4D | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [20] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
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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 .JRW or .JRW2 or .JRW3 or :3JRW;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate | Ligand Info | |||||
| Structure Description | Aurora-A in complex with shape-diverse fragment 57 | PDB:6R4C | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [20] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
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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 .JRQ or .JRQ2 or .JRQ3 or :3JRQ;style chemicals stick;color identity;select .A:166 or .A:167 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:200 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,5,8,11-Tetraoxatridecane | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand | PDB:6HJJ | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [21] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLICEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVGTLDYLP 297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET337 YKRISRVEFT 347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS387 SKPSNA |
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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 .PGF or .PGF2 or .PGF3 or :3PGF;style chemicals stick;color identity;select .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand | PDB:6HJJ | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [21] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLICEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVGTLDYLP 297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET337 YKRISRVEFT 347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS387 SKPSNA |
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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 .G7T or .G7T2 or .G7T3 or :3G7T;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:217 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
2.409
GLY140
2.819
LYS141
4.759
PHE144
3.538
VAL147
3.194
ALA160
2.781
LYS162
2.099
LEU164
3.481
LEU169
3.376
VAL174
2.911
GLN177
2.760
LEU178
3.076
GLU181
2.377
LEU194
2.941
|
|||||
| Ligand Name: (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one | Ligand Info | |||||
| Structure Description | Aurora-A in complex with shape-diverse fragment 39 | PDB:6R49 | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [20] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRG 291 TLDYLPPEMI301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI 341 SRVEFTFPDF351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSSKPS 391
|
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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 .JSB or .JSB2 or .JSB3 or :3JSB;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:200 or .A:201 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(2-Methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | PDB:6Z4Y | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [22] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPC 290 GTLDYLPPEM300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR 340 ISRVEFTFPD350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSK |
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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 .Q7Q or .Q7Q2 or .Q7Q3 or :3Q7Q;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:147 or .A:160 or .A:162 or .A:164 or .A:178 or .A:194 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:217 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.726
GLY140
3.829
LYS141
3.535
GLY142
3.586
VAL147
3.800
ALA160
3.363
LYS162
2.981
LEU164
4.411
LEU178
3.907
LEU194
3.748
LEU208
3.670
LEU210
3.690
|
|||||
| Ligand Name: (~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora-A L210C catalytic domain in complex with ASDO2 | PDB:6HJK | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [21] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLICEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVAGTLDYL 296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF 346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SSKPS |
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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 .G7W or .G7W2 or .G7W3 or :3G7W;style chemicals stick;color identity;select .A:139 or .A:140 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:179 or .A:181 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:217 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276 or .A:277 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
2.998
GLY140
3.806
PHE144
2.872
VAL147
2.757
ALA160
3.732
LYS162
2.724
LEU164
4.654
LEU169
3.814
VAL174
3.108
GLN177
3.158
LEU178
2.508
ARG179
4.829
GLU181
3.488
LEU194
2.815
CYS210
3.724
|
|||||
| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | Aurora-A kinase complexed with AMPPNP | PDB:2DWB | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [23] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 TLCGTLDYLP297 PEIEGRHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK 339 RISRVEFTFP349 DFVTEGARDL359 ISRLLKHNPS369 QRPLREVLEH380 PWITANSSK |
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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 .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:255 or .A:283 or .A:284 or .A:285 or .A:296 or .A:297 or .A:298 or .A:299 or .A:301 or .A:302 or .A:303 or .A:304 or .A:306 or .A:307 or .A:309 or .A:310 or .A:312 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:377; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG255
3.500
SER283
3.408
SER284
4.654
ARG285
3.068
LEU296
3.276
PRO297
3.081
PRO298
2.983
GLU299
1.326
ILE301
1.331
GLU302
3.000
GLY303
3.033
ARG304
1.328
|
|||||
| Ligand Name: (S)-N-((1-(6-Chloro-2-(1,3-Dimethyl-1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridin-7-Yl)pyrrolidin-3-Yl)methyl)acetamide | Ligand Info | |||||
| Structure Description | Aurora A kinase bound to a highly selective imidazopyridine inhibitor | PDB:4BYI | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [24] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAGTLD 294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV 344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSS |
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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 .FH3 or .FH32 or .FH33 or :3FH3;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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea | Ligand Info | |||||
| Structure Description | Human AURKA bound to BRD-7880 | PDB:6GRA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [25] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWTLDYLPPE 299 MIEGRMHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSSK389 |
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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 .F8Z or .F8Z2 or .F8Z3 or :3F8Z;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:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:216 or .A:217 or .A:260 or .A:261 or .A:262 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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LEU139
3.307
GLY140
3.975
LYS141
3.145
GLY142
3.052
LYS143
2.899
PHE144
3.601
VAL147
3.554
ALA160
3.641
LYS162
2.652
LEU164
4.011
LEU169
4.107
VAL174
3.555
GLN177
3.785
LEU178
3.302
GLU181
3.542
|
|||||
| Ligand Name: Aurora kinase inhibitor-8 | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A in complex with FMF-03-145-1 (compound 2) | PDB:5ONE | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [26] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHLCGTLD 294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV 344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSSKPS |
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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 .9YQ or .9YQ2 or .9YQ3 or :39YQ;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 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:214 or .A:215 or .A:216 or .A:220 or .A:223 or .A:224 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.640
LEU139
3.875
GLY140
3.982
VAL147
3.888
ALA160
3.851
LYS162
4.555
LEU194
3.584
LEU210
3.472
GLU211
3.381
TYR212
3.702
ALA213
2.803
PRO214
3.996
|
|||||
| Ligand Name: (S)-N-(1-(6-Chloro-2-(1,3-Dimethyl-1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridin-7-Yl)pyrrolidin-3-Yl)acetamide | Ligand Info | |||||
| Structure Description | Aurora A kinase bound to a highly selective imidazopyridine inhibitor | PDB:4BYJ | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [24] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADT292 LDYLPPEMIE 302 GRMHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS342 RVEFTFPDFV 352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSS
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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 .FH5 or .FH52 or .FH53 or :3FH5;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:145 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:263 or .A:274; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.668
LEU139
3.845
GLY140
4.759
LYS141
4.198
GLY142
3.463
LYS143
3.932
GLY145
4.040
VAL147
3.332
ALA160
3.363
LYS162
2.719
LEU194
3.621
|
|||||
| Ligand Name: 3-((4-(6-Chloro-2-(1,3-Dimethyl-1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridin-7-Yl)-1h-Pyrazol-1-Yl)methyl)-N,N-Dimethylbenzamide | Ligand Info | |||||
| Structure Description | Aurora A kinase bound to an imidazopyridine inhibitor (14a) | PDB:5AAF | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | Yes | [27] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAGTLD 294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV 344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSS |
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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 .NL4 or .NL42 or .NL43 or :3NL4;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:219 or .A:220 or .A:260 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Bromo-7-[4-(4-Chlorobenzyl)piperazin-1-Yl]-2-[4-(Morpholin-4-Ylmethyl)phenyl]-3h-Imidazo[4,5-B]pyridine | Ligand Info | |||||
| Structure Description | Aurora-A bound to an inhibitor | PDB:2X6D | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [28] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEEHQLR179 REVEIQSHLR 189 HPNILRLYGY199 FHDATRVYLI209 LEYAPLGTVY219 RELQKLSKFD229 EQRTATYITE 239 LANALSYCHS249 KRVIHRDIKP259 ENLLLGSAGE269 LKIADFGWSV279 HAPSSRCGTL 293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT333 YQETYKRISR 343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI383 TANSS |
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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 .X6D or .X6D2 or .X6D3 or :3X6D;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:163 or .A:164 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:263 or .A:274; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.754
LEU139
3.534
GLY140
3.349
LYS141
3.001
GLY142
3.824
PHE144
4.553
GLY145
3.026
ASN146
3.015
VAL147
3.841
ALA160
3.477
LYS162
3.771
VAL163
4.420
LEU164
3.948
|
|||||
| Ligand Name: 7-[2-(4-Methoxyanilino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c) | PDB:7AYH | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [29] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FTLDYLPPEM 300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR340 ISRVEFTFPD 350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSKP390 |
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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 .S9H or .S9H2 or .S9H3 or :3S9H;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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [3-[[4-[6-Chloranyl-2-(1,3-Dimethylpyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridin-7-Yl]pyrazol-1-Yl]methyl]phenyl]-(4-Methylpiperazin-1-Yl)methanone | Ligand Info | |||||
| Structure Description | Aurora A kinase bound to an imidazopyridine inhibitor (14b) | PDB:5AAG | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [27] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAGTLDY 295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ335 ETYKRISRVE 345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA385 NSS |
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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 .6F2 or .6F22 or .6F23 or :36F2;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:219 or .A:220 or .A:223 or .A:260 or .A:263 or .A:273; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.479
LEU139
2.543
GLY140
2.596
LYS141
4.056
VAL147
3.857
ALA160
3.090
LEU194
3.539
LEU210
3.988
GLU211
2.377
TYR212
2.784
ALA213
2.273
|
|||||
| Ligand Name: 7-(2-Phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a) | PDB:7AYI | ||||
| Method | X-ray diffraction | Resolution | 2.86 Å | Mutation | No | [29] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FTLDYLPPEM 300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR340 ISRVEFTFPD 350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSKP390 SN |
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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 .S9K or .S9K2 or .S9K3 or :3S9K;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:261 or .A:263 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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ARG137
3.473
LEU139
3.415
GLY140
4.151
LYS141
3.691
GLY142
3.822
VAL147
3.422
ALA160
3.641
LEU194
4.165
LEU210
4.703
GLU211
3.422
|
|||||
| Ligand Name: 5-Hydroxy-1'h-1,2'-Bibenzimidazol-2(3h)-One | Ligand Info | |||||
| Structure Description | Human Aurora A catalytic domain bound to SB-6-OH | PDB:4ZS0 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [30] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLDYLPPEMI301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI 341 SRVEFTFPDF351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSS |
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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 .4QV or .4QV2 or .4QV3 or :34QV;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 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:214 or .A:215 or .A:216 or .A:217 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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| Ligand Name: 7-(1-Benzyl-1h-Pyrazol-4-Yl)-6-Chloro-2-(1,3-Dimethyl-1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridine | Ligand Info | |||||
| Structure Description | Aurora A kinase bound to an imidazopyridine inhibitor (7a) | PDB:5AAD | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [27] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHATLDYL 296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF 346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SS |
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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 .5GX or .5GX2 or .5GX3 or :35GX;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:146 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:263 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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ARG137
3.983
LEU139
3.240
GLY140
3.470
LYS141
3.125
GLY142
3.318
GLY145
2.993
ASN146
4.066
VAL147
3.680
ALA160
3.376
LYS162
3.891
LEU194
3.550
|
|||||
| Ligand Name: 3-((4-(6-Chloro-2-(1,3-Dimethyl-1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridin-7-Yl)-1h-Pyrazol-1-Yl)methyl)-5-Methylisoxazole | Ligand Info | |||||
| Structure Description | Aurora A kinase bound to an imidazopyridine inhibitor (14d) | PDB:5AAE | ||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | Yes | [27] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVGTLDYL 296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF 346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SS |
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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 .7HD or .7HD2 or .7HD3 or :37HD;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:164 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:263 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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ARG137
3.656
LEU139
3.297
GLY140
3.441
LYS141
4.228
GLY142
3.621
LYS143
4.332
GLY145
3.605
ASN146
3.924
VAL147
3.324
ALA160
3.614
LYS162
3.025
LEU164
3.702
|
|||||
| Ligand Name: 6-Bromo-7-{4-[(5-Methylisoxazol-3-Yl)methyl]piperazin-1-Yl}-2-[4-(4-Methylpiperazin-1-Yl)phenyl]-1h-Imidazo[4,5-B]pyridine | Ligand Info | |||||
| Structure Description | Aurora-A bound to an inhibitor | PDB:2X6E | ||||
| Method | X-ray diffraction | Resolution | 3.35 Å | Mutation | No | [28] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHTLDYL 296 PPEMIEHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSS
|
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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 .YM4 or .YM42 or .YM43 or :3YM4;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:163 or .A:164 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:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.344
LEU139
3.232
GLY140
3.251
LYS141
3.453
GLY142
3.110
GLY145
3.669
ASN146
2.898
VAL147
3.275
ALA160
3.626
LYS162
4.224
VAL163
4.479
LEU164
4.922
|
|||||
| Ligand Name: Benzo[c][1,8]naphthyridin-6(5h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE | PDB:4JAJ | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [31] |
| 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 ANSSK
|
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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 .XU1 or .XU12 or .XU13 or :3XU1;style chemicals stick;color identity;select .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:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-{4-[(6-Oxo-5,6-Dihydrobenzo[c][1,8]naphthyridin-1-Yl)amino]phenyl}benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora Kinase A in complex with N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide | PDB:4JAI | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [31] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 TLDYLPPEMI 301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI341 SRVEFTFPDF 351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSSKP
|
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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 .XU2 or .XU22 or .XU23 or :3XU2;style chemicals stick;color identity;select .A:139 or .A:140 or .A:147 or .A:160 or .A:162 or .A:178 or .A:181 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 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:263 or .A:273 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
2.651
GLY140
4.131
VAL147
3.207
ALA160
3.670
LYS162
3.389
LEU178
4.384
GLU181
4.539
VAL182
4.514
GLN185
3.611
LEU194
4.247
LEU196
4.313
LEU208
3.322
|
|||||
| Ligand Name: N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide | Ligand Info | |||||
| Structure Description | Aurora A kinase activated mutant (T287D) in complex with a 5- aminopyrimidinyl quinazoline inhibitor | PDB:2C6E | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [14] |
| PDB Sequence |
QWALEDFEIG
135 RPLGKGKFGN145 VYLAREKQSK155 FILALKVLFK165 AQLEKAGVEH175 QLRREVEIQS 185 HLRHPNILRL195 YGYFHDATRV205 YLILEYAPLG215 TVYRELQKLS225 KFDEQRTATY 235 ITELANALSY245 CHSKRVIHRD255 IKPENLLLGS265 AGELKIADFG275 WSGTLDYLPP 297 EMIEGRMHDE307 KVDLWSLGVL317 CYEFLVGKPP327 FEANTYQETY337 KRISRVEFTF 347 PDFVTEGARD357 LISRLLKHNP367 SQRPMLREVL377 EHPWITANSS387 K |
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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 .HPM or .HPM2 or .HPM3 or :3HPM;style chemicals stick;color identity;select .A:136 or .A:138 or .A:146 or .A:159 or .A:161 or .A:177 or .A:180 or .A:181 or .A:184 or .A:193 or .A:195 or .A:207 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:219 or .A:262 or .A:272 or .A:273 or .A:274 or .A:276; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG136
3.604
LEU138
3.556
VAL146
3.756
ALA159
3.922
LYS161
2.763
LEU177
4.401
GLU180
3.932
VAL181
4.011
GLN184
3.677
LEU193
3.545
LEU195
4.109
LEU207
3.790
LEU209
3.580
|
|||||
| Ligand Name: 6-Bromo-2-(1-Methyl-1h-Imidazol-5-Yl)-7-{4-[(5-Methyl-1,2-Oxazol-3-Yl)methyl]piperazin-1-Yl}-1h-Imidazo[4,5-B]pyridine | Ligand Info | |||||
| Structure Description | Complex of Aurora-A bound to an Imidazopyridine-based inhibitor | PDB:4B0G | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [32] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLVEHQLR179 REVEIQSHLR 189 HPNILRLYGY199 FHDATRVYLI209 LEYAPLGTVY219 RELQKLSKFD229 EQRTATYITE 239 LANALSYCHS249 KRVIHRDIKP259 ENLLLGSAGE269 LKIADFGWSV279 TLDYLPPEMI 301 EHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV344 EFTFPDFVTE 354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSSKPS
|
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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 .VEK or .VEK2 or .VEK3 or :3VEK;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:163 or .A:164 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:263 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
4.195
LEU139
3.406
GLY140
3.041
LYS141
3.052
GLY142
3.084
LYS143
2.984
PHE144
4.671
GLY145
3.366
ASN146
3.316
VAL147
3.369
ALA160
3.547
LYS162
3.259
VAL163
4.737
|
|||||
| Ligand Name: N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | Structure of Aurora-A bound to a selective imidazopyrazine inhibitor | PDB:2XNG | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [33] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHATLDYL 296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF 346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SSKP |
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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 .A0H or .A0H2 or .A0H3 or :3A0H;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine | Ligand Info | |||||
| Structure Description | Imidazo[1,2-a]pyrazine-based Aurora Kinase Inhibitors | PDB:3NRM | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | Yes | [34] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RAALCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSS
|
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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 .NRM or .NRM2 or .NRM3 or :3NRM;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 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:214 or .A:215 or .A:216 or .A:217 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
|
||||||
| Ligand Name: 7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor | PDB:5ZAN | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [35] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRG 291 TLDYLPPEMI301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI 341 SRVEFTFPDF351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSSK |
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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 .9A6 or .9A62 or .9A63 or :39A6;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:221 or .A:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Chloro-N~4~-Cyclopropyl-N~2~-[4-(2-Methoxyethoxy)phenyl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Structure of Human Aurora A in Complex with a diaminopyrimidine | PDB:3QBN | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [36] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADT288 LSGTLDYLPP 298 EMIEGRMHDE308 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY338 KRISRVEFTF 348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS388 |
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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 .E9Z or .E9Z2 or .E9Z3 or :3E9Z;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:224 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-({[4-(4-Methylpiperazin-1-YL)phenyl]carbonyl}amino)-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-C]pyrazole-5-carboxamide | Ligand Info | |||||
| Structure Description | AURORA-A T288E COMPLEXED WITH PHA-828300 | PDB:2XRU | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [37] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVCGTLDY 295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ335 ETYKRISRVE 345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA385 NSSK |
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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 .400 or .4002 or .4003 or :3400;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:164 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:224 or .A:260 or .A:261 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
|
ARG137
3.492
LEU139
3.492
GLY140
4.082
LYS141
4.786
GLY142
3.995
GLY145
4.206
ASN146
4.326
VAL147
3.753
ALA160
3.373
LYS162
2.999
LEU164
4.660
LEU194
3.378
LEU210
3.630
GLU211
2.701
|
|||||
| Ligand Name: 1-[4-[[4-[(5-Cyclopentyl-1h-Pyrazol-3-Yl)amino]pyrimidin-2-Yl]amino]phenyl]-3-[3-(Trifluoromethyl)phenyl]urea | Ligand Info | |||||
| Structure Description | Aurora A in complex with CD532 | PDB:4J8M | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [38] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RDTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 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 .CJ5 or .CJ52 or .CJ53 or :3CJ5;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:146 or .A:147 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 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 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU139
2.397
GLY140
3.220
LYS141
3.512
GLY142
3.282
PHE144
3.254
GLY145
2.933
ASN146
3.176
VAL147
2.153
ALA160
2.786
LEU161
4.997
LYS162
2.917
VAL163
3.930
LEU164
2.882
LEU194
2.245
LEU210
2.626
GLU211
2.061
|
|||||
| Ligand Name: Cystein-S-Yl Cacodylate | Ligand Info | |||||
| Structure Description | Aurora A in complex with CD532 | PDB:4J8M | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [38] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RDTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 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 .CAF or .CAF2 or .CAF3 or :3CAF;style chemicals stick;color identity;select .A:188 or .A:193 or .A:240 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:255 or .A:257 or .A:272 or .A:275 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU188
3.515
ILE193
3.012
LEU240
4.850
ASN242
4.577
ALA243
2.007
LEU244
2.275
SER245
3.272
TYR246
1.340
HIS248
1.327
SER249
3.020
|
|||||
| Ligand Name: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity | PDB:3FDN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [39] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHACGTL 293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT333 YQETYKRISR 343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI383 TANSSKPSNC 393 Q
|
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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 .MMH or .MMH2 or .MMH3 or :3MMH;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[(4-{[2-(Trifluoromethoxy)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with RPM1686 | PDB:3UP2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [40] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANSSK
|
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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 .0C8 or .0C82 or .0C83 or :30C8;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:261 or .A:262 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
|
ARG137
2.961
LEU139
3.631
GLY140
3.661
LYS141
3.995
VAL147
3.469
ALA160
3.601
LEU194
3.786
LEU210
4.518
GLU211
3.178
TYR212
3.798
ALA213
2.638
|
|||||
| Ligand Name: 2-[(5,6-Diphenylfuro[2,3-D]pyrimidin-4-YL)amino]ethanol | Ligand Info | |||||
| Structure Description | Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor | PDB:3K5U | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [41] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHCGTLD 294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV 344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSSKPSNCQ 394
|
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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 .PFQ or .PFQ2 or .PFQ3 or :3PFQ;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:214 or .A:215 or .A:216 or .A:217 or .A:263 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N~4~-(2-Chlorophenyl)-N~2~-[4-(1h-Tetrazol-5-Yl)phenyl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Aurora A in complex with SO2-162 | PDB:3UOL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [40] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 DTLCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSK
|
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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 .0C7 or .0C72 or .0C73 or :30C7;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:261 or .A:263 or .A:273 or .A:279 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.248
LEU139
3.517
GLY140
3.800
VAL147
3.892
ALA160
3.722
LEU194
3.531
LEU210
4.509
GLU211
3.513
TYR212
3.930
ALA213
2.779
PRO214
4.220
|
|||||
| Ligand Name: 1-(4-{2-[(6-{4-[2-(4-Hydroxypiperidin-1-Yl)ethoxy]phenyl}furo[2,3-D]pyrimidin-4-Yl)amino]ethyl}phenyl)-3-Phenylurea | Ligand Info | |||||
| Structure Description | Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules | PDB:4JBP | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [42] |
| 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 .YPH or .YPH2 or .YPH3 or :3YPH;style chemicals stick;color identity;select .A:137 or .A:139 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 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:224 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.159
LEU139
3.602
PHE144
3.734
VAL147
3.454
ALA160
3.507
LYS162
2.800
LEU164
3.415
LEU169
3.242
VAL174
3.914
GLN177
4.339
LEU178
3.376
GLU181
2.671
LEU194
3.760
LEU208
4.418
LEU210
3.537
|
|||||
| Ligand Name: 4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with YL1-038-18 | PDB:4DEA | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [43] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANSSK
|
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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 .NHI or .NHI2 or .NHI3 or :3NHI;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with RPM1680 | PDB:3UO4 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [40] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANSSK
|
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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 .0C0 or .0C02 or .0C03 or :30C0;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:142 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:261 or .A:262 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
|
ARG137
2.917
LEU139
2.740
GLY140
4.411
GLY142
4.718
VAL147
3.574
ALA160
3.533
LEU194
4.111
LEU210
4.367
GLU211
3.266
TYR212
3.826
ALA213
2.619
|
|||||
| Ligand Name: 1-(4-{2-[(6-{4-[2-(Dimethylamino)ethoxy]phenyl}furo[2,3-D]pyrimidin-4-Yl)amino]ethyl}phenyl)-3-Phenylurea | Ligand Info | |||||
| Structure Description | Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules | PDB:4JBO | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [42] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RTDLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSKPS
|
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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 .WPH or .WPH2 or .WPH3 or :3WPH;style chemicals stick;color identity;select .A:137 or .A:139 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 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:224 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
2.969
LEU139
3.621
PHE144
3.215
VAL147
3.632
ALA160
3.618
LYS162
2.816
LEU164
3.953
LEU169
4.057
VAL174
3.549
GLN177
4.102
LEU178
3.594
GLU181
2.757
LEU194
3.738
LEU208
4.254
LEU210
3.491
|
|||||
| Ligand Name: 4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with RPM1693 | PDB:3UOD | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [40] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANSSK
|
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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 .0C3 or .0C32 or .0C33 or :30C3;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:262 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
|
ARG137
2.796
LEU139
3.645
GLY140
3.455
VAL147
3.512
ALA160
3.652
LYS162
4.989
LEU194
3.940
LEU210
4.528
GLU211
3.262
TYR212
3.821
ALA213
2.657
|
|||||
| Ligand Name: 4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with YL1-038-31 | PDB:3UO5 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [40] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 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 .0BX or .0BX2 or .0BX3 or :30BX;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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-(4-{2-[(5,6-Diphenylfuro[2,3-D]pyrimidin-4-Yl)amino]ethyl}phenyl)-3-Phenylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of Aurora A Kinase complexed with inhibitor | PDB:3M11 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [44] |
| 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 NSSKPS |
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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 .AKI or .AKI2 or .AKI3 or :3AKI;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 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:261 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.857
LEU139
3.209
GLY140
3.597
LYS141
4.320
PHE144
3.494
VAL147
3.700
ALA160
3.398
LYS162
2.967
LEU164
3.500
LEU169
3.840
VAL174
4.600
GLN177
4.403
LEU178
3.616
GLU181
2.789
LEU194
3.852
|
|||||
| Ligand Name: 4-({4-[(2-Bromophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with RPM1722 | PDB:3UOH | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [40] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RDTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSK
|
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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 .0C4 or .0C42 or .0C43 or :30C4;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:261 or .A:263 or .A:273 or .A:279 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.443
LEU139
3.826
GLY140
3.760
VAL147
4.064
ALA160
3.672
LEU194
3.656
LEU210
4.653
GLU211
3.249
TYR212
3.483
ALA213
2.572
PRO214
3.883
|
|||||
| Ligand Name: 4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with YL5-083 | PDB:3UO6 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [40] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RDTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSK
|
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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 .0BY or .0BY2 or .0BY3 or :30BY;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:261 or .A:263 or .A:273 or .A:279 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.414
LEU139
3.289
GLY140
3.777
VAL147
3.857
ALA160
3.738
LEU194
3.841
LEU210
4.842
GLU211
3.398
TYR212
3.683
ALA213
2.493
PRO214
3.771
|
|||||
| Ligand Name: 4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in Complex with RPM1679 | PDB:3UNZ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [40] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 DTLCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSK
|
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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 .0BZ or .0BZ2 or .0BZ3 or :30BZ;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:279 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.583
LEU139
3.445
GLY140
3.487
VAL147
3.705
ALA160
3.460
LEU194
3.838
LEU210
4.828
GLU211
3.122
TYR212
3.593
ALA213
2.484
PRO214
3.750
|
|||||
| Ligand Name: 4-({4-[(2-Cyanophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with RPM1715 | PDB:3UOJ | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [40] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 DTLCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0C5 or .0C52 or .0C53 or :30C5;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:261 or .A:263 or .A:273 or .A:274 or .A:279 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.487
LEU139
3.725
GLY140
3.684
VAL147
3.801
ALA160
3.378
LEU194
3.820
LEU210
4.341
GLU211
3.184
TYR212
3.800
ALA213
2.479
PRO214
3.615
|
|||||
| Ligand Name: 4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with YL5-81-1 | PDB:3UOK | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | Yes | [40] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRDTLCGTLD294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY 334 QETYKRISRV344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT 384 ANSSK
|
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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 .0C6 or .0C62 or .0C63 or :30C6;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:261 or .A:263 or .A:273 or .A:279 or .A:280 or .A:281; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.164
LEU139
3.725
GLY140
3.707
VAL147
3.559
ALA160
3.543
LYS162
4.850
LEU194
3.530
LEU210
3.520
GLU211
3.253
TYR212
3.764
ALA213
2.482
|
|||||
| Ligand Name: 2-({2-[(4-Carbamoylphenyl)amino]pyrimidin-4-Yl}amino)benzamide | Ligand Info | |||||
| Structure Description | Aurora A in complex with YL1-038-21 | PDB:4DED | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | Yes | [43] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NHU or .NHU2 or .NHU3 or :3NHU;style chemicals stick;color identity;select .A:137 or .A:138 or .A:139 or .A:140 or .A:141 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:214 or .A:216 or .A:217 or .A:220 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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ARG137
3.222
PRO138
4.908
LEU139
2.980
GLY140
3.361
LYS141
3.447
VAL147
3.187
ALA160
3.460
LYS162
2.607
LEU194
3.889
LEU210
4.036
|
|||||
| Ligand Name: 2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with YL1-038-09 | PDB:3UP7 | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | Yes | [43] |
| PDB Sequence |
KKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRDTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANS
|
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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 .0C9 or .0C92 or .0C93 or :30C9;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:214 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 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
|
ARG137
2.525
LEU139
3.776
GLY140
3.492
LYS141
3.646
VAL147
3.482
ALA160
3.324
LYS162
3.472
LEU194
4.465
LEU210
4.247
GLU211
3.450
TYR212
3.881
|
|||||
| Ligand Name: 4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide | Ligand Info | |||||
| Structure Description | Aurora A in complex with RK2-17-01 | PDB:4DEB | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | Yes | [43] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRDTLCGTLD294 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 .NHJ or .NHJ2 or .NHJ3 or :3NHJ;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 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
|
ARG137
3.017
LEU139
3.551
GLY140
4.824
LYS141
3.824
VAL147
3.293
ALA160
3.933
LYS162
3.033
LEU194
4.499
LEU210
4.949
GLU211
3.704
TYR212
3.942
|
|||||
| Ligand Name: 2-{3-[3-(1h-Benzimidazol-2-Yl)-1h-Indazol-6-Yl]-1h-Pyrazol-5-Yl}-N-(3-Fluorophenyl)acetamide | Ligand Info | |||||
| Structure Description | Structure of Aurora kinase A complexed to benzoimidazole-indazole inhibitor XIII | PDB:3W18 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [45] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAREVEI184 QSHLRHPNIL 194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA234 TYITELANAL 244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAG291 TLDYLPPEMI301 EGDEKVDLWS 314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV344 EFTFPDFVTE354 GARDLISRLL 364 KHNPSQRPML374 REVLEHPWIT384 ANSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N13 or .N132 or .N133 or :3N13;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:143 or .A:147 or .A:160 or .A:162 or .A:164 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 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:263 or .A:273; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
4.565
LEU139
3.627
GLY140
4.958
LYS143
4.739
VAL147
3.760
ALA160
4.102
LYS162
2.929
LEU164
4.941
VAL182
4.584
GLN185
2.795
LEU194
3.535
LEU196
4.669
|
|||||
| Ligand Name: 1-(3-Methoxyphenyl)-N-(5-Methyl-1h-Pyrazol-3-Yl)isoquinolin-3-Amine | Ligand Info | |||||
| Structure Description | Aurora kinase A complexed to pyrazole aminoquinoline I | PDB:3W10 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [46] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAPSSR 285 RAALCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RO9 or .RO92 or .RO93 or :3RO9;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 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:263 or .A:278 or .A:279 or .A:280 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{4-[(Cyclopropylcarbamoyl)amino]-1H-pyrazol-3-YL}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium | Ligand Info | |||||
| Structure Description | Structure determination of Aurora Kinase in complex with inhibitor | PDB:2W1G | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [15] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAGTLDY 295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ335 ETYKRISRVE 345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA385 NSSKH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0G or .L0G2 or .L0G3 or :3L0G;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(1h-Benzimidazol-2-Yl)-1h-Pyrazol-4-Yl]benzamide | Ligand Info | |||||
| Structure Description | Structure determination of Aurora Kinase in complex with inhibitor | PDB:2W1F | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [15] |
| 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 SSKH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0F or .L0F2 or .L0F3 or :3L0F;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2-{4-[(Phenylcarbamoyl)amino]-1H-pyrazol-3-YL}-1H-benzimidazol-5-YL)methyl]morpholin-4-ium | Ligand Info | |||||
| Structure Description | Structure determination of Aurora Kinase in complex with inhibitor | PDB:2W1E | ||||
| Method | X-ray diffraction | Resolution | 2.93 Å | Mutation | No | [15] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVGTLDYLP 297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET337 YKRISRVEFT 347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS387 SKH |
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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 .L0E or .L0E2 or .L0E3 or :3L0E;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-{[2-(4-{[(4-Fluorophenyl)carbonyl]amino}-1H-pyrazol-3-YL)-1H-benzimidazol-6-YL]methyl}morpholin-4-ium | Ligand Info | |||||
| Structure Description | Structure determination of Aurora Kinase in complex with inhibitor | PDB:2W1C | ||||
| Method | X-ray diffraction | Resolution | 3.24 Å | Mutation | No | [15] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 LCGTLDYLPP298 EMIEGRMHDE308 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY 338 KRISRVEFTF348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS 388 KH
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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 .L0C or .L0C2 or .L0C3 or :3L0C;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:260 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(3-Bromophenyl)quinoline-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | PDB:5DR2 | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | Yes | [3] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 ATLCGTLDYL296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE 336 TYKRISRVEF346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN 386 SSKP
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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 .5E1 or .5E12 or .5E13 or :35E1;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(3-Bromophenyl)-6-chloroquinoline-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | PDB:5DR9 | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | Yes | [3] |
| 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 .5E2 or .5E22 or .5E23 or :35E2;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Aurora A ligand complex | PDB:6C2T | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [6] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVTLCGTLDY 295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ335 ETYKRISRVE 345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA385 NSS |
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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 .EGJ or .EGJ2 or .EGJ3 or :3EGJ;style chemicals stick;color identity;select .A:137 or .A:138 or .A:139 or .A:140 or .A:141 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:261 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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ARG137
3.881
PRO138
4.905
LEU139
2.441
GLY140
3.123
LYS141
4.511
VAL147
3.630
ALA160
3.716
LEU194
3.479
LEU210
3.733
GLU211
2.370
TYR212
2.997
|
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| Ligand Name: 2-(3-Bromophenyl)-8-Fluoroquinoline-4-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Aurora A in complex with ATP and AA35. | PDB:5DN3 | ||||
| Method | X-ray diffraction | Resolution | 2.05 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 RRTLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSK
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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 .5DN or .5DN2 or .5DN3 or :35DN;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:182 or .A:199 or .A:201 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(Ethyl((5-((6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl)amino)isothiazol-3-yl)methyl)amino)-2-methylpropan-1-ol | Ligand Info | |||||
| Structure Description | Aurora A Kinase complexed with SCH 1473759 | PDB:3MYG | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [47] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHTLDYL 296 PPEMIEGRMH306 DEKVDLWSLG316 VLCYEFLVGK326 PPFEANTYQE336 TYKRISRVEF 346 TFPDFVTEGA356 RDLISRLLKH366 NPSQRPMLRE376 VLEHPWITAN386 SS |
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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 .EML or .EML2 or .EML3 or :3EML;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:147 or .A:160 or .A:162 or .A:181 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:224 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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ARG137
2.883
LEU139
3.615
GLY140
4.049
VAL147
4.147
ALA160
3.602
LYS162
3.589
GLU181
4.884
LEU194
3.443
LEU210
3.541
GLU211
3.445
TYR212
3.679
|
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| Ligand Name: 2-(3-Chloranyl-5-Fluoranyl-Phenyl)quinoline-4-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 | PDB:5OBR | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [48] |
| 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 .9QT or .9QT2 or .9QT3 or :39QT;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(1-{2-[(3-Fluoropyridinium-4-Yl)amino]-2-Oxoethyl}-1h-Pyrazol-4-Yl)-6-Methyl-8-[(3-{[(1r,3r)-3-Methylpiperidinium-1-Yl]methyl}-1,2-Thiazol-5-Yl)amino]imidazo[1,2-A]pyrazin-1-Ium | Ligand Info | |||||
| Structure Description | Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity | PDB:3VAP | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [49] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WGTLDYLPPE 299 MIEGRMHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSS
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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 .0FY or .0FY2 or .0FY3 or :30FY;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:164 or .A:181 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:224 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:277; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
2.356
LEU139
2.606
GLY140
2.397
LYS141
4.950
GLY142
2.727
LYS143
2.593
PHE144
1.756
GLY145
2.832
ASN146
4.116
VAL147
2.304
ALA160
2.903
LYS162
2.742
LEU164
2.498
GLU181
4.944
LEU194
2.594
LEU210
2.370
|
|||||
| Ligand Name: 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine | Ligand Info | |||||
| Structure Description | Structure of Aurora-A bound to an imidazopyrazine inhibitor | PDB:2XNE | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [33] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFG173 VEHQLRREVE183 IQSHLRHPNI 193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT233 ATYITELANA 243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 NFGWSVHAPT292 LDYLPPEMIE 302 GRMHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS342 RVEFTFPDFV 352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSS
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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 .ASH or .ASH2 or .ASH3 or :3ASH;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(3-Fluorophenyl)-4-quinolinecarboxylic acid | Ligand Info | |||||
| Structure Description | Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP | PDB:5OBJ | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [48] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRC 290 GTLDYLPPEM300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR 340 ISRVEFTFPD350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSKP 390
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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 .9QK or .9QK2 or .9QK3 or :39QK;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Cyclopentyl-2-({1-Methyl-5-[(4-Methylpiperazin-1-Yl)carbonyl]-1h-Pyrrol-3-Yl}amino)-7h-Pyrrolo[2,3-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of Aurora A mutant bound to Biogenidec cpd 15 | PDB:4DHF | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [50] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVHAPSSRCG 291 TLDYLPPEMI301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI 341 SRVEFTFPDF351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSSK |
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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 .0K6 or .0K62 or .0K63 or :30K6;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:143 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: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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ARG137
3.003
LEU139
2.942
GLY140
3.163
LYS141
4.593
LYS143
4.783
VAL147
3.213
ALA160
3.772
LYS162
4.237
LEU194
3.754
LEU210
3.363
GLU211
3.473
|
|||||
| Ligand Name: N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide | Ligand Info | |||||
| Structure Description | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | PDB:3R21 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [51] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVLCGTLDY 295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ335 ETYKRISRVE 345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA385 NSSK |
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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 .D36 or .D362 or .D363 or :3D36;style chemicals stick;color identity;select .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:144 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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG137
3.770
PRO138
4.944
LEU139
2.831
GLY140
3.555
LYS141
4.410
PHE144
4.807
VAL147
3.788
ALA160
3.347
LEU194
3.500
LEU210
3.749
|
|||||
| Ligand Name: N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide | Ligand Info | |||||
| Structure Description | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | PDB:3R22 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [51] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVHAGTLD 294 YLPPEMIEGR304 MHDEKVDLWS314 LGVLCYEFLV324 GKPPFEANTY334 QETYKRISRV 344 EFTFPDFVTE354 GARDLISRLL364 KHNPSQRPML374 REVLEHPWIT384 ANSSK |
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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 .D37 or .D372 or .D373 or :3D37;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:216 or .A:217 or .A:220 or .A:260 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide) | PDB:4PRJ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [52] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGNV147 YLAREKNSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDSTRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKKVIHRDI257 KPENLLLGSA267 GELKIADFGW277 SVCGTLDYLP 297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQDT337 YKRISRVEFT 347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS387 S |
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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 .2VU or .2VU2 or .2VU3 or :32VU;style chemicals stick;color identity;select .A:137 or .A:139 or .A:147 or .A:160 or .A:162 or .A:181 or .A:185 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:224 or .A:263 or .A:273 or .A:274 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.336
LEU139
3.286
VAL147
3.820
ALA160
3.661
LYS162
2.885
GLU181
4.501
GLN185
4.587
LEU194
3.412
LEU210
3.629
GLU211
2.807
TYR212
3.238
|
|||||
| Ligand Name: 4,4'-Thiodiphenol | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS5 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [53] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRTLAGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSKPSN
|
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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 .A8K or .A8K2 or .A8K3 or :3A8K;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:183 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-Chloro-7-(2,6-Difluorophenyl)-N-{4-[(4-Methylpiperazin-1-Yl)carbonyl]phenyl}-5h-Pyrimido[5,4-D][2]benzazepin-2-Amine | Ligand Info | |||||
| Structure Description | Aurora A inhibitor complex | PDB:3H10 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [54] |
| PDB Sequence |
AKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRAALCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL323 VGKPPFEANT 333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM373 LREVLEHPWI 383 TANSSKPS
|
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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 .97B or .97B2 or .97B3 or :397B;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 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:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:260 or .A:261 or .A:263 or .A:273 or .A:274 or .A:275 or .A:276 or .A:278 or .A:279; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
3.238
LEU139
3.764
GLY140
3.863
LYS141
3.574
GLY142
3.934
VAL147
3.351
ALA160
3.782
LYS162
3.761
LEU194
3.920
LEU210
3.823
GLU211
3.315
TYR212
3.590
ALA213
2.706
PRO214
3.588
|
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| Ligand Name: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine | Ligand Info | |||||
| Structure Description | Crystal structure of aurora A in complex with TPX2 and compound 10 | PDB:3HA6 | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [55] |
| PDB Sequence |
GKRQWALEDF
133 EIGRPLGKGK143 FGNVYLAREK153 QSKFILALKV163 LFKAQLEKAG173 VEHQLRREVE 183 IQSHLRHPNI193 LRLYGYFHDA203 TRVYLILEYA213 PLGTVYRELQ223 KLSKFDEQRT 233 ATYITELANA243 LSYCHSKRVI253 HRDIKPENLL263 LGSAGELKIA273 DFGWSVHAPS 283 SRRLCGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSS
|
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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 .2JZ or .2JZ2 or .2JZ3 or :32JZ;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:146 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:214 or .A:216 or .A:217 or .A:219 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
|
LEU139
3.179
GLY140
3.684
LYS141
3.708
GLY142
3.634
GLY145
3.907
ASN146
4.665
VAL147
3.039
ALA160
3.401
LYS162
2.710
LEU194
4.104
LEU210
4.040
|
|||||
| Ligand Name: 2-Chloro-N-[4-({5-Fluoro-2-[(4-Hydroxyphenyl)amino]pyrimidin-4-Yl}amino)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Aurora A in complex with a bisanilinopyrimidine | PDB:3H0Y | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [54] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSTLDYLPP 298 EMIEGRMHDE308 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY338 KRISRVEFTF 348 PDFVTEGARD358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS388 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .48B or .48B2 or .48B3 or :348B;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:219 or .A:260 or .A:261 or .A:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-Ethyl-3,10,10-Trimethyl-4,5,6,8,10,12-Hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-B]pyrrolo[2,3-F]indol-9(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A in complex with a pentacyclic inhibitor | PDB:3COH | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [56] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKNSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDSTRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKKVIHRDI257 KPENLLLGSA267 GELKIADLCG291 TLDYLPPEMI 301 EGRMHDEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQDTYKRI341 SRVEFTFPDF 351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSS
|
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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 .83H or .83H2 or .83H3 or :383H;style chemicals stick;color identity;select .A:138 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:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One | Ligand Info | |||||
| Structure Description | Aurora A kinase domain with phthalazinone pyrazole inhibitor | PDB:3P9J | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [57] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWSVGTLDYL 296 PPEMIEGDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSS
|
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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 .P9J or .P9J2 or .P9J3 or :3P9J;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:263; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide | Ligand Info | |||||
| Structure Description | Aurora A in complex with a bisanilinopyrimidine | PDB:3H0Z | ||||
| Method | X-ray diffraction | Resolution | 2.92 Å | Mutation | Yes | [54] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QLEKAGVEHQ177 LRREVEIQSH 187 LRHPNILRLY197 GYFHDATRVY207 LILEYAPLGT217 VYRELQKLSK227 FDEQRTATYI 237 TELANALSYC247 HSKRVIHRDI257 KPENLLLGSA267 GELKIADFGW277 STLDYLPPEM 300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR340 ISRVEFTFPD 350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSS
|
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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 .45B or .45B2 or .45B3 or :345B;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 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:219 or .A:220 or .A:221 or .A:224 or .A:260 or .A:263 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
4.340
LEU139
3.967
GLY140
3.690
LYS141
3.384
VAL147
3.129
ALA160
3.343
LEU194
3.469
LEU210
4.078
GLU211
3.304
TYR212
3.881
ALA213
3.086
|
|||||
| Ligand Name: 5-(4-Chlorophenyl)furan-2-carbohydrazide | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OSD | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [53] |
| PDB Sequence |
KRQWALEDFE
134 IGRPLGKGKF144 GNVYLAREKQ154 SKFILALKVL164 FKAQLEKAGV174 EHQLRREVEI 184 QSHLRHPNIL194 RLYGYFHDAT204 RVYLILEYAP214 LGTVYRELQK224 LSKFDEQRTA 234 TYITELANAL244 SYCHSKRVIH254 RDIKPENLLL264 GSAGELKIAD274 FGWSVHAPSS 284 RRTLAGTLDY295 LPPEMIEGRM305 HDEKVDLWSL315 GVLCYEFLVG325 KPPFEANTYQ 335 ETYKRISRVE345 FTFPDFVTEG355 ARDLISRLLK365 HNPSQRPMLR375 EVLEHPWITA 385 NSSKPS
|
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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 .A9B or .A9B2 or .A9B3 or :3A9B;style chemicals stick;color identity;select .A:128 or .A:133 or .A:152 or .A:157 or .A:159 or .A:189 or .A:195 or .A:197 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-{3-Methyl-4-[(3-Pyrimidin-4-Ylpyridin-2-Yl)oxy]phenyl}-3-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of benzamide 9 bound to AuroraA | PDB:3O50 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [58] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 GWTLDYLPPE 299 MIEHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS342 RVEFTFPDFV 352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSS
|
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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 .LJE or .LJE2 or .LJE3 or :3LJE;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:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:260 or .A:261 or .A:263 or .A:273 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.242
GLY140
4.308
LYS141
3.733
GLY142
4.182
LYS143
4.767
PHE144
3.136
VAL147
3.366
ALA160
3.269
LYS162
3.071
LEU164
3.898
LEU169
4.086
VAL174
3.460
GLN177
4.245
|
|||||
| Ligand Name: 1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea | Ligand Info | |||||
| Structure Description | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | PDB:3EFW | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [59] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 LDYLPPEMIE 302 KVDLWSLGVL318 CYEFLVGKPP328 FEANTYQETY338 KRISRVEFTF348 PDFVTEGARD 358 LISRLLKHNP368 SQRPMLREVL378 EHPWITANSS388
|
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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 .AK8 or .AK82 or .AK83 or :3AK8;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:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:194 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:260 or .A:261 or .A:263 or .A:273 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.751
GLY140
4.016
LYS141
3.793
GLY142
4.262
LYS143
3.570
PHE144
3.480
VAL147
3.463
ALA160
3.794
LYS162
2.508
LEU164
4.384
LEU169
4.550
VAL174
3.301
GLN177
3.484
LEU178
3.224
|
|||||
| Ligand Name: N-[4-({3-[5-Fluoro-2-(Methylideneamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-2-(Phenylamino)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of anthranilamide 10 bound to AuroraA | PDB:3O51 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [58] |
| PDB Sequence |
RQWALEDFEI
135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF165 KAQLEKAGVE175 HQLRREVEIQ 185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL215 GTVYRELQKL225 SKFDEQRTAT 235 YITELANALS245 YCHSKRVIHR255 DIKPENLLLG265 SAGELKIADF275 LDYLPPEMIE 302 GRMHDEKVDL312 WSLGVLCYEF322 LVGKPPFEAN332 TYQETYKRIS342 RVEFTFPDFV 352 TEGARDLISR362 LLKHNPSQRP372 MLREVLEHPW382 ITANSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LJF or .LJF2 or .LJF3 or :3LJF;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:169 or .A:174 or .A:177 or .A:178 or .A:181 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:263 or .A:273 or .A:274 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.243
GLY140
3.946
LYS141
3.459
GLY142
4.314
PHE144
3.626
VAL147
3.477
ALA160
3.858
LYS162
4.760
LEU164
3.630
LEU169
4.696
VAL174
4.606
GLN177
4.783
LEU178
3.482
GLU181
3.094
VAL182
3.706
|
|||||
| Ligand Name: N-(3-chloro-2-fluorophenyl)-3-sulfanylpropanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORL | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A4W or .A4W2 or .A4W3 or :3A4W;style chemicals stick;color identity;select .A:180 or .A:183 or .A:184 or .A:187 or .A:188 or .A:193 or .A:246 or .A:247 or .A:250 or .A:252 or .A:275 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-(3-Chlorophenyl)piperazin-1-yl]acetonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS0 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A6Z or .A6Z2 or .A6Z3 or :3A6Z;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:200 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-1-(4-Ethoxyphenyl)ethanamine | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS3 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
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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 .A7N or .A7N2 or .A7N3 or :3A7N;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS4 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A8H or .A8H2 or .A8H3 or :3A8H;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2,6-Dichlorophenoxy)pyridin-3-amine | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORX | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A6H or .A6H2 or .A6H3 or :3A6H;style chemicals stick;color identity;select .A:166 or .A:175 or .A:178 or .A:179 or .A:182 or .A:183 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [3,5-Bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORV | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A65 or .A652 or .A653 or :3A65;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-Ethylphenoxy)-1-(piperidin-1-yl)ethan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OSF | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A9E or .A9E2 or .A9E3 or :3A9E;style chemicals stick;color identity;select .A:128 or .A:133 or .A:152 or .A:157 or .A:159 or .A:195 or .A:197 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Ethoxy-2-methyl-1,3-benzothiazole | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A7H or .A7H2 or .A7H3 or :3A7H;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl [5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OSE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A98 or .A982 or .A983 or :3A98;style chemicals stick;color identity;select .A:128 or .A:133 or .A:152 or .A:157 or .A:159 or .A:195 or .A:197 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1-(2-(Aminomethyl)phenyl)piperidin-4-YL)methanol | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS2 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRA 290 GTLDYLPPEM300 IEGRMHDEKV310 DLWSLGVLCY320 EFLVGKPPFE330 ANTYQETYKR 340 ISRVEFTFPD350 FVTEGARDLI360 SRLLKHNPSQ370 RPMLREVLEH380 PWITANSSKP 390 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A7K or .A7K2 or .A7K3 or :3A7K;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 3-amino-5-(thien-2-yl)thiophene-2-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORZ | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A6W or .A6W2 or .A6W3 or :3A6W;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cyclobutyl[4-(2-methoxyphenyl)piperidino]methanone | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORS | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A5W or .A5W2 or .A5W3 or :3A5W;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,4-difluoro-6-(1H-pyrazol-5-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORY | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AY4 or .AY42 or .AY43 or :3AY4;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-Fluorophenoxy)-1-thiomorpholin-4-ylpropan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A6E or .A6E2 or .A6E3 or :3A6E;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[4-(Trifluoromethyl)Phenyl]-1,2,3-Thiadiazol-5-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORR | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A5Q or .A5Q2 or .A5Q3 or :3A5Q;style chemicals stick;color identity;select .A:166 or .A:169 or .A:170 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b]thiazole | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORO | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A5H or .A5H2 or .A5H3 or :3A5H;style chemicals stick;color identity;select .A:128 or .A:133 or .A:152 or .A:155 or .A:157 or .A:159 or .A:197 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORP | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A5K or .A5K2 or .A5K3 or :3A5K;style chemicals stick;color identity;select .A:128 or .A:133 or .A:152 or .A:155 or .A:157 or .A:159 or .A:197 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-thiophen-2-yl-4,5-dihydro-1H-pyridazin-6-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORN | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A5E or .A5E2 or .A5E3 or :3A5E;style chemicals stick;color identity;select .A:128 or .A:133 or .A:152 or .A:157 or .A:159 or .A:195 or .A:197 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6-Phenoxypyridin-3-yl)methanol | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5OS6 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A7Q or .A7Q2 or .A7Q3 or :3A7Q;style chemicals stick;color identity;select .A:166 or .A:175 or .A:178 or .A:179 or .A:182 or .A:183 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo | PDB:7FIC | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | Yes | [60] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSAGTLDYLP 297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET337 YKRISRVEFT 347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS387 SKPS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5YZ or .5YZ2 or .5YZ3 or :35YZ;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:146 or .A:147 or .A:160 or .A:162 or .A:164 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:263 or .A:275 or .A:276 or .A:277 or .A:278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.068
GLY140
3.723
LYS141
3.961
GLY142
3.975
GLY145
3.386
ASN146
4.123
VAL147
3.540
ALA160
3.765
LYS162
1.484
LEU164
4.215
LEU194
3.610
LEU210
3.503
GLU211
2.970
|
|||||
| Ligand Name: [3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanol | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | PDB:5ORT | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [53] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A5Z or .A5Z2 or .A5Z3 or :3A5Z;style chemicals stick;color identity;select .A:166 or .A:169 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-{4-[3-(1h-Benzimidazol-2-Yl)-1h-Indazol-6-Yl]-1h-Pyrazol-1-Yl}-N-(3-Methylbutyl)acetamide | Ligand Info | |||||
| Structure Description | Structure of Aurora kinase A complexed to benzoimidazole-indazole inhibitor XV | PDB:3W2C | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [61] |
| PDB Sequence |
WALEDFEIGR
137 PLGKGKFGNV147 YLAREKQSKF157 ILALKVLFKA167 QEVEIQSHLR189 HPNILRLYGY 199 FHDATRVYLI209 LEYAPLGTVY219 RELQKLSKFD229 EQRTATYITE239 LANALSYCIK 258 PENLLLGSAG268 ELKIADTLDY295 LPPEMIEVDL312 WSLGVLCYEF322 LVGKPPFEAN 332 TYQYKRISRV344 EFTFPDFVTE354 GARDLISRLL364 KHNPHPWITA385 NSS |
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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 .N15 or .N152 or .N153 or :3N15;style chemicals stick;color identity;select .A:137 or .A:139 or .A:144 or .A:147 or .A:160 or .A:162 or .A:181 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 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: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
|
ARG137
3.672
LEU139
3.414
PHE144
3.598
VAL147
3.643
ALA160
4.072
LYS162
2.633
GLU181
3.988
VAL182
3.761
GLN185
3.358
LEU194
3.479
LEU196
4.396
LEU208
3.946
|
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| Ligand Name: (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide | Ligand Info | |||||
| Structure Description | Aurora-A in complex with shape-diverse fragment 56 | PDB:6R4B | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [20] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVHAPSSRR 286 TLAGTLDYLP297 PEMIEGRMHD307 EKVDLWSLGV317 LCYEFLVGKP327 PFEANTYQET 337 YKRISRVEFT347 FPDFVTEGAR357 DLISRLLKHN367 PSQRPMLREV377 LEHPWITANS 387 SKPS
|
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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 .JSN or .JSN2 or .JSN3 or :3JSN;style chemicals stick;color identity;select .A:166 or .A:169 or .A:174 or .A:175 or .A:178 or .A:179 or .A:182 or .A:199 or .A:200 or .A:201 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one | Ligand Info | |||||
| Structure Description | Human Aurora A catalytic domain bound to FK932 | PDB:4ZTQ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [30] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSVGTLDYLP 297 PEMIEGEKVD311 LWSLGVLCYE321 FLVGKPPFEA331 NTYQETYKRI341 SRVEFTFPDF 351 VTEGARDLIS361 RLLKHNPSQR371 PMLREVLEHP381 WITANSS
|
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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 .4RM or .4RM2 or .4RM3 or :34RM;style chemicals stick;color identity;select .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:145 or .A:147 or .A:160 or .A:162 or .A:185 or .A:194 or .A:196 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:263 or .A:273 or .A:274 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU139
3.774
GLY140
3.359
LYS141
4.419
GLY142
3.727
LYS143
4.705
GLY145
4.383
VAL147
3.724
ALA160
3.603
LYS162
3.213
GLN185
3.122
LEU194
3.964
|
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| Ligand Name: 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Human Aurora A catalytic domain bound to FK1141 | PDB:4ZTR | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [30] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WGTLDYLPPE 299 MIEGRMHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RJ or .4RJ2 or .4RJ3 or :34RJ;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:145 or .A:147 or .A:160 or .A:162 or .A:185 or .A:194 or .A:195 or .A:196 or .A:208 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:263 or .A:273 or .A:274 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
2.656
LEU139
3.387
GLY140
3.267
LYS141
3.731
GLY142
3.482
GLY145
4.279
VAL147
3.322
ALA160
3.530
LYS162
3.480
GLN185
4.170
LEU194
3.226
ARG195
3.636
LEU196
3.738
LEU208
4.418
|
|||||
| Ligand Name: (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one | Ligand Info | |||||
| Structure Description | Human Aurora A catalytic domain bound to FK1142 | PDB:4ZTS | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [30] |
| PDB Sequence |
QWALEDFEIG
136 RPLGKGKFGN146 VYLAREKQSK156 FILALKVLFK166 AQLEKAGVEH176 QLRREVEIQS 186 HLRHPNILRL196 YGYFHDATRV206 YLILEYAPLG216 TVYRELQKLS226 KFDEQRTATY 236 ITELANALSY246 CHSKRVIHRD256 IKPENLLLGS266 AGELKIADFG276 WSTLDYLPPE 299 MIEGRMHDEK309 VDLWSLGVLC319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP 349 DFVTEGARDL359 ISRLLKHNPS369 QRPMLREVLE379 HPWITANSS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RK or .4RK2 or .4RK3 or :34RK;style chemicals stick;color identity;select .A:137 or .A:139 or .A:140 or .A:141 or .A:142 or .A:147 or .A:160 or .A:162 or .A:185 or .A:194 or .A:195 or .A:196 or .A:208 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:217 or .A:220 or .A:263 or .A:273 or .A:274 or .A:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG137
2.919
LEU139
3.533
GLY140
3.364
LYS141
3.656
GLY142
3.598
VAL147
3.470
ALA160
3.879
LYS162
3.752
GLN185
3.441
LEU194
4.027
ARG195
4.735
LEU196
3.384
LEU208
4.245
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A TPX2 Proteomimetic Has Enhanced Affinity for Aurora-A Due to Hydrocarbon Stapling of a Helix. ACS Chem Biol. 2016 Dec 16;11(12):3383-3390. | ||||
| REF 2 | Functional Role of Conserved HxD-histidine in the Catalytic Core of Protein Kinases | ||||
| REF 3 | 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 4 | Dynamics of human protein kinase Aurora A linked to drug selectivity. Elife. 2018 Jun 14;7:e36656. | ||||
| REF 5 | 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile. J Med Chem. 2006 Nov 30;49(24):7247-51. | ||||
| REF 6 | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of the RB1 Tumor Suppressor Gene. Cancer Discov. 2019 Feb;9(2):248-263. | ||||
| REF 7 | Modulation of kinase-inhibitor interactions by auxiliary protein binding: crystallography studies on Aurora A interactions with VX-680 and with TPX2. Protein Sci. 2008 Oct;17(10):1791-7. | ||||
| REF 8 | 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 9 | A Cell Biologist's Field Guide to Aurora Kinase Inhibitors. Front Oncol. 2015 Dec 21;5:285. | ||||
| REF 10 | Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2. Bioorg Med Chem Lett. 2010 Mar 15;20(6):1985-9. | ||||
| REF 11 | Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain. Open Biol. 2016 Jul;6(7):160089. | ||||
| REF 12 | Covalent Aurora A regulation by the metabolic integrator coenzyme A. Redox Biol. 2020 Jan;28:101318. | ||||
| REF 13 | Allosteric modulation of a human protein kinase with monobodies. Proc Natl Acad Sci U S A. 2019 Jul 9;116(28):13937-13942. | ||||
| REF 14 | SAR and inhibitor complex structure determination of a novel class of potent and specific Aurora kinase inhibitors. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1320-3. | ||||
| REF 15 | Fragment-based discovery of the pyrazol-4-yl urea (AT9283), a multitargeted kinase inhibitor with potent aurora kinase activity. J Med Chem. 2009 Jan 22;52(2):379-88. | ||||
| REF 16 | Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors. Bioorg Med Chem Lett. 2007 Feb 1;17(3):688-91. | ||||
| REF 17 | Potent and selective Aurora inhibitors identified by the expansion of a novel scaffold for protein kinase inhibition. J Med Chem. 2005 Apr 21;48(8):3080-4. | ||||
| REF 18 | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile. Eur J Med Chem. 2021 Dec 15;226:113895. | ||||
| REF 19 | SAR156497, an exquisitely selective inhibitor of aurora kinases. J Med Chem. 2015 Jan 8;58(1):362-75. | ||||
| REF 20 | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase. Chemistry. 2019 May 10;25(27):6831-6839. | ||||
| REF 21 | Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. ACS Chem Biol. 2018 Oct 19;13(10):2956-2965. | ||||
| REF 22 | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | ||||
| REF 23 | Aurora-A kinase complexed with AMPPNP | ||||
| REF 24 | Aurora isoform selectivity: design and synthesis of imidazo[4,5-b]pyridine derivatives as highly selective inhibitors of Aurora-A kinase in cells. J Med Chem. 2013 Nov 27;56(22):9122-35. | ||||
| REF 25 | Aurora kinase A bound to BRD-7880 | ||||
| REF 26 | Characterization of a highly selective inhibitor of the Aurora kinases. Bioorg Med Chem Lett. 2017 Sep 15;27(18):4405-4408. | ||||
| REF 27 | 7-(Pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine-based derivatives for kinase inhibition: Co-crystallisation studies with Aurora-A reveal distinct differences in the orientation of the pyrazole N1-substituent. Bioorg Med Chem Lett. 2015 Oct 1;25(19):4203-9. | ||||
| REF 28 | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J Med Chem. 2010 Jul 22;53(14):5213-28. | ||||
| REF 29 | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors. Molecules. 2021 Mar 14;26(6):1611. | ||||
| REF 30 | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J Med Chem. 2016 Aug 11;59(15):7188-211. | ||||
| REF 31 | SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors. Bioorg Med Chem Lett. 2013 May 15;23(10):3081-7. | ||||
| REF 32 | Optimization of imidazo[4,5-b]pyridine-based kinase inhibitors: identification of a dual FLT3/Aurora kinase inhibitor as an orally bioavailable preclinical development candidate for the treatment of acute myeloid leukemia. J Med Chem. 2012 Oct 25;55(20):8721-34. | ||||
| REF 33 | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells. Bioorg Med Chem Lett. 2010 Oct 15;20(20):5988-93. | ||||
| REF 34 | Discovery of imidazo[1,2-a]pyrazine-based Aurora kinase inhibitors. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5170-4. | ||||
| REF 35 | Optimization of Novel Quinazolines as Potent and Orally Bioavailable Aurora Kinase Inhibitors | ||||
| REF 36 | Identification of Ustilago maydis Aurora kinase as a novel antifungal target. ACS Chem Biol. 2011 Sep 16;6(9):926-33. | ||||
| REF 37 | Thieno[3,2-c]pyrazoles: a novel class of Aurora inhibitors with favorable antitumor activity. Bioorg Med Chem. 2010 Oct 1;18(19):7113-20. | ||||
| REF 38 | Drugging MYCN through an allosteric transition in Aurora kinase A. Cancer Cell. 2014 Sep 8;26(3):414-427. | ||||
| REF 39 | Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity. J Med Chem. 2009 Feb 26;52(4):1050-62. | ||||
| REF 40 | A novel mechanism by which small molecule inhibitors induce the DFG flip in Aurora A. ACS Chem Biol. 2012 Apr 20;7(4):698-706. | ||||
| REF 41 | Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor. ChemMedChem. 2010 Feb 1;5(2):255-67. | ||||
| REF 42 | Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules. Proc Natl Acad Sci U S A. 2013 May 7;110(19):E1779-87. | ||||
| REF 43 | Development of o-chlorophenyl substituted pyrimidines as exceptionally potent aurora kinase inhibitors. J Med Chem. 2012 Sep 13;55(17):7392-7416. | ||||
| REF 44 | Fast-forwarding hit to lead: aurora and epidermal growth factor receptor kinase inhibitor lead identification. J Med Chem. 2010 Jul 8;53(13):4980-8. | ||||
| REF 45 | Flexibility and multiple conformations of the activation and glycine rich loops of Aurora A accompanying inhibitor binding | ||||
| REF 46 | Flexibility and multiple conformations of the activation and glycine rich loops of Aurora A accompanying inhibitor binding | ||||
| REF 47 | Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core. ACS Med Chem Lett. 2010 Jun 7;1(5):214-8. | ||||
| REF 48 | 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. | ||||
| REF 49 | Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity. Bioorg Med Chem Lett. 2012 May 15;22(10):3544-9. | ||||
| REF 50 | Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors. Bioorg Med Chem Lett. 2012 Jun 15;22(12):4033-7. | ||||
| REF 51 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg Med Chem Lett. 2011 Sep 15;21(18):5633-7. | ||||
| REF 52 | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors. J Med Chem. 2014 Jul 10;57(13):5714-27. | ||||
| REF 53 | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem Biol. 2017 Nov 17;12(11):2906-2914. | ||||
| REF 54 | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B. J Med Chem. 2009 May 28;52(10):3300-7. | ||||
| REF 55 | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat Chem Biol. 2009 Sep;5(9):647-54. | ||||
| REF 56 | A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability. J Med Chem. 2008 Aug 14;51(15):4465-75. | ||||
| REF 57 | Phthalazinone pyrazoles as potent, selective, and orally bioavailable inhibitors of Aurora-A kinase. J Med Chem. 2011 Jan 13;54(1):312-9. | ||||
| REF 58 | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor. J Med Chem. 2010 Sep 9;53(17):6368-77. | ||||
| REF 59 | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg Med Chem Lett. 2009 Jan 15;19(2):424-7. | ||||
| REF 60 | Reversible lysine-targeted probes reveal residence time-based kinase selectivity. Nat Chem Biol. 2022 Sep;18(9):934-941. | ||||
| REF 61 | Flexibility and multiple conformations of the activation and glycine rich loops of aurora A accompanying inhibitor binding | ||||
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