Structure of PDB 1zog Chain A Binding Site BS01

Receptor Information
>1zog 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 IDK37
InChIInChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
InChIKeyZIGJZZDDPXRGTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc2c1nc(SC)nc1c(Br)c(Br)c2Br
CACTVS 3.341CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1
OpenEye OEToolkits 1.5.0CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br
FormulaC8 H4 Br4 N2 S
Name4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE;
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
ChEMBLCHEMBL222476
DrugBankDB04720
ZINCZINC000012504480
PDB chain1zog Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zog Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V45 V53 I66 F113 V116 M163 I174
Binding residue
(residue number reindexed from 1)		V39 V47 I60 F107 V110 M157 I168
Annotation score1
Binding affinityMOAD: Ki=0.07uM
PDBbind-CN: -logKd/Ki=7.15,Ki=70nM
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:1zog, PDBe:1zog, PDBj:1zog
PDBsum1zog
PubMed16298300
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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