Structure of PDB 4jbo Chain A Binding Site BS01

Receptor Information
>4jbo Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRTDLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLR
EVLEHPWITANSSKPS
Ligand information
Ligand IDWPH
InChIInChI=1S/C31H32N6O3/c1-37(2)18-19-39-26-14-10-23(11-15-26)28-20-27-29(33-21-34-30(27)40-28)32-17-16-22-8-12-25(13-9-22)36-31(38)35-24-6-4-3-5-7-24/h3-15,20-21H,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,38)
InChIKeyGJFJLQXYFZSVOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4ccc(cc4)NC(=O)Nc5ccccc5
CACTVS 3.370CN(C)CCOc1ccc(cc1)c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3c2
ACDLabs 12.01O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c5ccc(OCCN(C)C)cc5
FormulaC31 H32 N6 O3
Name1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
ChEMBLCHEMBL2398657
DrugBank
ZINCZINC000068246015
PDB chain4jbo 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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PDB4jbo Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Resolution2.493 Å
Binding residue
(original residue number in PDB)		R137 F144 A160 K162 V174 L178 E181 E211 Y212 A213 P214 G216 L263 D274
Binding residue
(residue number reindexed from 1)		R12 F19 A35 K37 V49 L53 E56 E86 Y87 A88 P89 G91 L138 D149
Annotation score1
Binding affinityMOAD: ic50=24nM
PDBbind-CN: -logKd/Ki=7.62,IC50=24nM
BindingDB: IC50=24nM
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 T167
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:4jbo, PDBe:4jbo, PDBj:4jbo
PDBsum4jbo
PubMed23610398
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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