Structure of PDB 2zjw Chain A Binding Site BS01

Receptor Information
>2zjw Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKY
SEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADI
VKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSM
GIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGP
ELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLG
TEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDF
LDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand IDREF
InChIInChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChIKeyAFSDNFLWKVMVRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
OpenEye OEToolkits 1.5.0c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O
ACDLabs 10.04O=C1Oc3c2c4c1cc(O)c(O)c4OC(=O)c2cc(O)c3O
FormulaC14 H6 O8
Name2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione;
Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone
ChEMBLCHEMBL6246
DrugBankDB08846
ZINCZINC000003872446
PDB chain2zjw Chain A Residue 336 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zjw Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 K68 F113 I174 D175
Binding residue
(residue number reindexed from 1)		L45 V53 V66 K68 F113 I174 D175
Annotation score1
Binding affinityMOAD: Ki=0.02uM
PDBbind-CN: -logKd/Ki=7.70,Ki=0.02uM
BindingDB: Ki=20nM,IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D156 K158 N161 D175 P184 S194
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
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2zjw, PDBe:2zjw, PDBj:2zjw
PDBsum2zjw
PubMed19414254
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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