Structure of PDB 2vgo Chain A Binding Site BS01

Receptor Information
>2vgo Chain A (length=269) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFTIDDFDIGRPLGKGKFGNVYLAREKQNKFIMALKVLFKSQLEKEGVEH
QLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYKELQKHG
RFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGELKIADFG
WSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCYEFLVGM
PPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQRLPLKG
VMEHPWVKANSRRVLPPVY
Ligand information
Ligand IDAD5
InChIInChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKeyZFLJHSQHILSNCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5
ACDLabs 10.04n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
FormulaC21 H27 N7 O
NameN~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine;
Reversine
ChEMBLCHEMBL188343
DrugBankDB07340
ZINCZINC000003620786
PDB chain2vgo Chain A Residue 1357 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vgo Reversine, a Novel Aurora Kinases Inhibitor, Inhibits Colony Formation of Human Acute Myeloid Leukemia Cells.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G100 V107 A120 L154 L170 E171 F172 A173 G176 E177 L223
Binding residue
(residue number reindexed from 1)		G14 V21 A34 L68 L84 E85 F86 A87 G90 E91 L137
Annotation score1
Binding affinityMOAD: ic50=500nM
PDBbind-CN: -logKd/Ki=6.30,IC50=500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 K218 E220 N221 D234 T252
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T166
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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vgo, PDBe:2vgo, PDBj:2vgo
PDBsum2vgo
PubMed18483302
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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