Structure of PDB 5osd Chain A Binding Site BS03

Receptor Information
>5osd Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSKPS
Ligand information
Ligand IDA9B
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
InChIKeyCSIJNNYNKHESOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(o2)C(=O)NN)Cl
CACTVS 3.385NNC(=O)c1oc(cc1)c2ccc(Cl)cc2
FormulaC11 H9 Cl N2 O2
Name5-(4-chlorophenyl)furan-2-carbohydrazide
ChEMBLCHEMBL4127864
DrugBank
ZINCZINC000000091379
PDB chain5osd Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5osd Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		W128 F133 E152 Y197
Binding residue
(residue number reindexed from 1)		W4 F9 E28 Y73
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.21,Kd=619uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T168
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:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5osd, PDBe:5osd, PDBj:5osd
PDBsum5osd
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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