Structure of PDB 3h0y Chain A Binding Site BS01

Receptor Information
>3h0y Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETY
KRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand ID48B
InChIInChI=1S/C23H17ClFN5O2/c24-19-4-2-1-3-18(19)22(32)28-15-7-5-14(6-8-15)27-21-20(25)13-26-23(30-21)29-16-9-11-17(31)12-10-16/h1-13,31H,(H,28,32)(H2,26,27,29,30)
InChIKeyZYURNHOEBWWJHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1C(=O)Nc2ccc(cc2)Nc3nc(ncc3F)Nc4ccc(O)cc4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2ccc(cc2)Nc3c(cnc(n3)Nc4ccc(cc4)O)F)Cl
CACTVS 3.341Oc1ccc(Nc2ncc(F)c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)cc1
FormulaC23 H17 Cl F N5 O2
Name2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide
ChEMBLCHEMBL523991
DrugBank
ZINCZINC000039280064
PDB chain3h0y Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h0y A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L139 V147 A160 A213 G216 T217 Y219 E260 L263
Binding residue
(residue number reindexed from 1)		L14 V22 A35 A88 G91 T92 Y94 E135 L138
Annotation score1
Binding affinityMOAD: ic50=0.006uM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=6nM
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 T154
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:3h0y, PDBe:3h0y, PDBj:3h0y
PDBsum3h0y
PubMed19402633
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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