Structure of PDB 3wil Chain A Binding Site BS01

Receptor Information
>3wil Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand IDLCD
InChIInChI=1S/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-
InChIKeyOYUZJJUVKBNAII-IUXPMGMMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)/C=C\2/C(=O)c3ccc(cc3O2)OCC(=O)O
CACTVS 3.385COc1ccc(cc1OC)/C=C/2Oc3cc(OCC(O)=O)ccc3C/2=O
ACDLabs 12.01O=C(O)COc3ccc1c(O/C(C1=O)=C\c2ccc(OC)c(OC)c2)c3
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)O
CACTVS 3.385COc1ccc(cc1OC)C=C2Oc3cc(OCC(O)=O)ccc3C2=O
FormulaC19 H16 O7
Name{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
ChEMBLCHEMBL3416205
DrugBank
ZINCZINC000012890027
PDB chain3wil Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wil Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V66 K68 V116 N118 D120 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V65 K67 V115 N117 D119 M162 I173 D174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 P183 S193
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:3wil, PDBe:3wil, PDBj:3wil
PDBsum3wil
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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