Structure of PDB 4j8m Chain A Binding Site BS01

Receptor Information
>4j8m 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]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSKP
Ligand information
Ligand IDCJ5
InChIInChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)
InChIKeyGBMIFBVLJSCVJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4cc([nH]n4)C5CCCC5)C(F)(F)F
CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1
FormulaC26 H25 F3 N8 O
Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
ChEMBLCHEMBL4756194
DrugBank
ZINCZINC000098208745
PDB chain4j8m 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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PDB4j8m Drugging MYCN through an Allosteric Transition in Aurora Kinase A.
Resolution1.853 Å
Binding residue
(original residue number in PDB)		G145 N146 V147 K162 L164 L194 E211 Y212 A213 G216 L263 D274 V279 A281 P282
Binding residue
(residue number reindexed from 1)		G21 N22 V23 K38 L40 L70 E87 Y88 A89 G92 L139 D150 V155 A157 P158
Annotation score1
Binding affinityMOAD: ic50=48nM
PDBbind-CN: -logKd/Ki=7.32,IC50=48nM
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:4j8m, PDBe:4j8m, PDBj:4j8m
PDBsum4j8m
PubMed25175806
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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