Structure of PDB 3h0z Chain A Binding Site BS01

Receptor Information
>3h0z Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSK
FDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGW
STLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKR
ISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand ID45B
InChIInChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)
InChIKeyGAAHSFKFIMENOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2
OpenEye OEToolkits 1.5.0CC(=O)N1CCN(CC1)C(=O)Cc2ccc(cc2)Nc3ncc(c(n3)Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)F
ACDLabs 10.04O=C(N5CCN(C(=O)Cc4ccc(Nc3nc(Nc2ccc(C(=O)Nc1ccccc1Cl)cc2)c(F)cn3)cc4)CC5)C
FormulaC31 H29 Cl F N7 O3
Name4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide
ChEMBLCHEMBL508307
DrugBank
ZINCZINC000039280116
PDB chain3h0z Chain A Residue 1 [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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PDB3h0z A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		V147 L194 A213 G216 T217 Y219 K224 E260 L263
Binding residue
(residue number reindexed from 1)		V20 L67 A86 G89 T90 Y92 K97 E133 L136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.37,IC50=4.3nM
BindingDB: IC50=4.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T152
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:3h0z, PDBe:3h0z, PDBj:3h0z
PDBsum3h0z
PubMed19402633
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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