Structure of PDB 6qs5 Chain A Binding Site BS01

Receptor Information
>6qs5 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 IDJGB
InChIInChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKeyUSOXQZNJFMKTKJ-XVNBXDOJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N
CACTVS 3.385NC(=O)C(=Cc1ccc(O)c(O)c1)C#N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=C(C#N)C(=O)N)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1/C=C(\C#N)/C(=O)N)O)O
FormulaC10 H8 N2 O3
Name(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
ChEMBLCHEMBL296407
DrugBank
ZINCZINC000000015333
PDB chain6qs5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qs5 Inhibition of protein kinase CK2 by flavonoids and tyrphostins. A structural insight.
Resolution1.961 Å
Binding residue
(original residue number in PDB)		I66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		I60 K62 F107 V110 M157 I168 D169
Annotation score1
Binding affinityMOAD: ic50=0.57uM
PDBbind-CN: -logKd/Ki=6.24,IC50=0.57uM
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:6qs5, PDBe:6qs5, PDBj:6qs5
PDBsum6qs5
PubMed22794353
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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