Structure of PDB 1ol6 Chain A Binding Site BS01

Receptor Information
>1ol6 Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WALEDFEIGRPLGKKFGNVYLAREKQSKFILALKVLFKAQLEKAEHQLRR
EVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDE
QRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIANFGWSVH
TLDYLPPEMIEGMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRIS
RVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1ol6 Chain A Residue 1388 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ol6 Structural Basis of Aurora-A Activation by Tpx2 at the Mitotic Spindle.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G140 K141 K143 G145 V147 K162 A213 L263 S387
Binding residue
(residue number reindexed from 1)		G13 K14 K15 G17 V19 K34 A83 L133 S245
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 N274 T292
Catalytic site (residue number reindexed from 1) D126 K128 E130 N131 N144 T151
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ol6, PDBe:1ol6, PDBj:1ol6
PDBsum1ol6
PubMed14580337
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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