Structure of PDB 8guw Chain C Binding Site BS01

Receptor Information
>8guw Chain C (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDFRSGSEAFDLIAQDEEEFNKSKKRQWALEDFEIGRPLGKGKFGNVYLA
REKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYF
HDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSK
RVIHRDIKPENLLLGSAGELKIADFGWTLDYLPPEMIEDEKVDLWSLGVL
CYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNP
SQRPMLREVLEHPWITANSS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8guw Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8guw Structural basis for CEP192-mediated regulation of centrosomal AURKA.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A160 K162 A213
Binding residue
(residue number reindexed from 1)		A60 K62 A113
Annotation score5
Enzymatic activity
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:8guw, PDBe:8guw, PDBj:8guw
PDBsum8guw
PubMed37083534
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA);
Q8TEP8

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