Structure of PDB 4rlk Chain A Binding Site BS01

Receptor Information
>4rlk Chain A (length=327) 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
YDHQERLTALEAMTHPYFQQVRAAENS
Ligand information
Ligand IDE91
InChIInChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
InChIKeyUDYNXPSETJWNEU-LPYMAVHISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4ccccc24
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccccc3C2=NN=Cc4ccc(cc4)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)\C=N\N=C4/c2ccccc2c3c4cccc3
CACTVS 3.385OC(=O)c1ccc(cc1)\C=N\N=C2c3ccccc3c4ccccc24
FormulaC21 H14 N2 O2
Name4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
ChEMBLCHEMBL1998381
DrugBank
ZINCZINC000001710178
PDB chain4rlk Chain A Residue 406 [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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PDB4rlk Protein kinase CK2 inhibition is associated with the destabilization of HIF-1 alpha in human cancer cells.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		V45 I66 K68 V95 F113 Y115 V116 N118 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V39 I60 K62 V89 F107 Y109 V110 N112 M157 I168 D169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.02,IC50=9.5uM
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:4rlk, PDBe:4rlk, PDBj:4rlk
PDBsum4rlk
PubMed25449433
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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