Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
AURKA_HUMAN
Ligand General Information  Top
Ligand Name VX-680 Ligand Info
Canonical SMILES CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C
InChI 1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKey GCIKSSRWRFVXBI-UHFFFAOYSA-N
PubChem Compound ID 5494449
Drug Binding Sites of Target  Top
PDB ID: 4JBQ      Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [1]
PDB Sequence
RQWALEDFEI
135
GRPLGKGKFG
145
NVYLAREKQS
155
KFILALKVLF
165
KAQLEKAGVE
175

HQLRREVEIQ
185
SHLRHPNILR
195
LYGYFHDATR
205
VYLILEYAPL
215
GTVYRELQKL
225

SKFDEQRTAT
235
YITELANALS
245
YCHSKRVIHR
255
DIKPENLLLG
265
SAGELKIADF
275

GWSVHCGTLD
294
YLPPEMIEGR
304
MHDEKVDLWS
314
LGVLCYEFLV
324
GKPPFEANTY
334

QETYKRISRV
344
EFTFPDFVTE
354
GARDLISRLL
364
KHNPSQRPML
374
REVLEHPWIT
384

ANSSKPS
Residue
Distance (Å)
ARG137
4.288
LEU139
3.405
GLY140
4.003
VAL147
3.511
ALA160
3.571
LYS162
3.177
LEU194
4.254
LEU210
4.069
GLU211
2.875
TYR212
3.451
ALA213
2.768
Residue
Distance (Å)
PRO214
3.159
LEU215
4.136
GLY216
3.578
THR217
3.510
ARG220
3.814
LYS224
4.542
GLU260
3.935
LEU263
3.766
ALA273
2.903
ASP274
4.302
PHE275
3.887
PDB ID: 3E5A      Crystal structure of Aurora A in complex with VX-680 and TPX2
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
KRQWALEDFE
134
IGRPLGKGKF
144
GNVYLAREKQ
154
SKFILALKVL
164
FKAQLEKAGV
174

EHQLRREVEI
184
QSHLRHPNIL
194
RLYGYFHDAT
204
RVYLILEYAP
214
LGTVYRELQK
224

LSKFDEQRTA
234
TYITELANAL
244
SYCHSKRVIH
254
RDIKPENLLL
264
GSAGELKIAD
274

FGWSVHAPSS
284
RRTLCGTLDY
295
LPPEMIEGRM
305
HDEKVDLWSL
315
GVLCYEFLVG
325

KPPFEANTYQ
335
ETYKRISRVE
345
FTFPDFVTEG
355
ARDLISRLLK
365
HNPSQRPMLR
375

EVLEHPWITA
385
NSSK
Residue
Distance (Å)
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
Residue
Distance (Å)
ALA213
2.517
PRO214
3.192
LEU215
3.851
GLY216
3.423
THR217
3.359
ARG220
4.987
LYS224
3.530
GLU260
4.451
LEU263
3.643
ALA273
3.245
ASP274
3.417
References  Top
REF 1 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 2 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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.