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 ID

K44

InChI

InChI=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

InChIKey

QHCZROILDUNGRT-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C
OpenEye OEToolkits 1.5.0	C[N@@]1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br
CACTVS 3.341	CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
OpenEye OEToolkits 1.5.0	CN1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br

Formula

C10 H7 Br4 N3

Name

5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE;
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

PDB chain

1zoh 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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Structure summary

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PDB	1zoh Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole.
Resolution	1.81 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 score	1
Binding affinity	MOAD: 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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External links

PDB	RCSB:1zoh, PDBe:1zoh, PDBj:1zoh
PDBsum	1zoh
PubMed	16298300
UniProt	P28523\|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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