Structure of PDB 3fl5 Chain A Binding Site BS01

Receptor Information
>3fl5 Chain A (length=325) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEG
INVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHS
KTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRD
VKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDL
QDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNV
YLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLR
YDHQERLTALEAMTHPYFQQVRAAE
Ligand information
Ligand IDTXQ
InChIInChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
InChIKeyVBHKTXLEJZIDJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1ccc(O)c(O)c1C(=O)c3c2c(O)ccc3O
OpenEye OEToolkits 1.5.0c1cc(c(c2c1C(=O)c3c(ccc(c3C2=O)O)O)O)O
CACTVS 3.341Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
FormulaC14 H8 O6
Name1,2,5,8-tetrahydroxyanthracene-9,10-dione;
1,2,5,8-tetrahydroxy-anthraquinone
ChEMBLCHEMBL29898
DrugBankDB08660
ZINCZINC000003874832
PDB chain3fl5 Chain A Residue 338 [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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PDB3fl5 Quinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V45 R47 V53 K68 V95 F113 V116 H160 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V39 R41 V47 K62 V89 F107 V110 H154 M157 I168 D169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.28,Ki=52nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D150 K152 N155 D169 S188
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fl5, PDBe:3fl5, PDBj:3fl5
PDBsum3fl5
PubMed19432557
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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