Structure of PDB 3p9j Chain A Binding Site BS01

Receptor Information
>3p9j Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVGTLDYLPPEMIEGDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYK
RISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand IDP9J
InChIInChI=1S/C18H15N5O/c1-12-11-16(21-20-12)19-17-14-9-5-6-10-15(14)18(24)23(22-17)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyDSDIWWSXOOXFSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2cccc3)c4ccccc4
ACDLabs 12.01O=C3N(N=C(Nc1nnc(c1)C)c2ccccc23)c4ccccc4
CACTVS 3.370Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1
FormulaC18 H15 N5 O
Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one
ChEMBLCHEMBL1615165
DrugBank
ZINCZINC000043128171
PDB chain3p9j Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p9j Phthalazinone pyrazoles as potent, selective, and orally bioavailable inhibitors of aurora-a kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L139 G140 A160 Y212 A213 P214 G216 L263
Binding residue
(residue number reindexed from 1)		L14 G15 A35 Y87 A88 P89 G91 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T156
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:3p9j, PDBe:3p9j, PDBj:3p9j
PDBsum3p9j
PubMed21128645
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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