Structure of PDB 2xne Chain A Binding Site BS01

Receptor Information
>2xne Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFGVEHQLRREVE
IQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRT
ATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIANFGWSVHAPT
LDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRIS
RVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand IDASH
InChIInChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26)
InChIKeyFXFAGYZXIGMEEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cccnc5
OpenEye OEToolkits 1.6.1c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl
ACDLabs 10.04Clc1cnc2n1cc(nc2Nc4ccc(N3CCOCC3)cc4)c5cccnc5
FormulaC21 H19 Cl N6 O
Name3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
ChEMBLCHEMBL1231066
DrugBank
ZINCZINC000058650296
PDB chain2xne Chain A Residue 1389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2xne Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R137 L139 G140 K141 A160 A213 P214 G216 T217
Binding residue
(residue number reindexed from 1)		R11 L13 G14 K15 A34 A80 P81 G83 T84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,IC50=0.190uM
BindingDB: IC50=190nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 N274 T292
Catalytic site (residue number reindexed from 1) D123 K125 E127 N128 N141 T150
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:2xne, PDBe:2xne, PDBj:2xne
PDBsum2xne
PubMed20833547
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

[Back to BioLiP]