Structure of PDB 4jbp Chain A Binding Site BS01

Receptor Information
>4jbp Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQ
ETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITA
NSSKP
Ligand information
Ligand IDYPH
InChIInChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)
InChIKeyWEVRAOPLGYJTLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O
CACTVS 3.370OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1
FormulaC34 H36 N6 O4
Name1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
ChEMBLCHEMBL2398642
DrugBank
ZINCZINC000096272623
PDB chain4jbp Chain A Residue 501 [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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PDB4jbp Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R137 L139 F144 V147 A160 K162 L164 L169 L178 E181 E211 A213 P214 L215 G216 K224 L263 D274
Binding residue
(residue number reindexed from 1)		R12 L14 F19 V22 A35 K37 L39 L44 L53 E56 E86 A88 P89 L90 G91 K99 L138 D149
Annotation score1
Binding affinityMOAD: ic50=41nM
PDBbind-CN: -logKd/Ki=7.39,IC50=41nM
BindingDB: IC50=41nM
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 T157
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:4jbp, PDBe:4jbp, PDBj:4jbp
PDBsum4jbp
PubMed23610398
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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