Structure of PDB 6hnw Chain A Binding Site BS01

Receptor Information
>6hnw Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand IDCUE
InChIInChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChIKeyZZIALNLLNHEQPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
ACDLabs 12.01O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
FormulaC15 H8 O5
NameCoumestrol;
3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
ChEMBLCHEMBL30707
DrugBank
ZINCZINC000000001219
PDB chain6hnw 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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PDB6hnw Inhibitory Properties of ATP-Competitive Coumestrol and Boldine Are Correlated to Different Modulations of CK2 Flexibility.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L43 V51 V64 K66 F111 V114 M161 I172 D173
Annotation score1
Binding affinityMOAD: ic50=200nM
BindingDB: Ki=7670nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 S192
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6hnw, PDBe:6hnw, PDBj:6hnw
PDBsum6hnw
PubMed30840451
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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