Structure of PDB 4jaj Chain A Binding Site BS01

Receptor Information
>4jaj Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSK
Ligand information
Ligand IDXU1
InChIInChI=1S/C12H8N2O/c15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14-12/h1-7H,(H,13,14,15)
InChIKeyYLSBDRGLLZDAKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c3c(c1c(nccc1)N2)cccc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3cccnc3NC2=O
CACTVS 3.370O=C1Nc2ncccc2c3ccccc13
FormulaC12 H8 N2 O
Namebenzo[c][1,8]naphthyridin-6(5H)-one
ChEMBLCHEMBL110381
DrugBank
ZINCZINC000013523954
PDB chain4jaj Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jaj SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L139 A213 G216 L263
Binding residue
(residue number reindexed from 1)		L15 A89 G92 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.26,IC50=5.54uM
BindingDB: IC50=5540nM
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: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:4jaj, PDBe:4jaj, PDBj:4jaj
PDBsum4jaj
PubMed23570792
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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