Structure of PDB 4jai Chain A Binding Site BS01

Receptor Information
>4jai 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
TLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRI
SRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKP
Ligand information
Ligand IDXU2
InChIInChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31)
InChIKeyXLSPYLMTRXPYKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4
ACDLabs 12.01O=C(c1ccccc1)Nc2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4
FormulaC25 H18 N4 O2
NameN-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
ChEMBLCHEMBL2380845
DrugBank
ZINCZINC000095920837
PDB chain4jai Chain A Residue 401 [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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PDB4jai SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L139 V147 A160 K162 Q185 L208 L210 Y212 A213 G216 L263 F275
Binding residue
(residue number reindexed from 1)		L14 V22 A35 K37 Q60 L83 L85 Y87 A88 G91 L138 F150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=4nM
BindingDB: IC50=4.0nM
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 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jai, PDBe:4jai, PDBj:4jai
PDBsum4jai
PubMed23570792
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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