Structure of PDB 1zoh Chain A Binding Site BS01

Receptor Information
>1zoh Chain A (length=326) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFE
GINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQH
SKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHR
DVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVD
LQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLN
VYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLL
RYDHQERLTALEAMTHPYFQQVRAAE
Ligand information
Ligand IDK44
InChIInChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
InChIKeyQHCZROILDUNGRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C
OpenEye OEToolkits 1.5.0C[N@@]1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br
CACTVS 3.341CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
OpenEye OEToolkits 1.5.0CN1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br
FormulaC10 H7 Br4 N3
Name5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE;
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
ChEMBL
DrugBankDB04721
ZINCZINC000012504481
PDB chain1zoh 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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PDB1zoh Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		I66 K68 V95 F113 V116 M163 I174
Binding residue
(residue number reindexed from 1)		I61 K63 V90 F108 V111 M158 I169
Annotation score1
Binding affinityMOAD: Ki=0.1uM
PDBbind-CN: -logKd/Ki=7.00,Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
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:1zoh, PDBe:1zoh, PDBj:1zoh
PDBsum1zoh
PubMed16298300
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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