Structure of PDB 3owk Chain A Binding Site BS01

Receptor Information
>3owk Chain A (length=330) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQ
Ligand information
Ligand ID18E
InChIInChI=1S/C16H11ClN2O/c1-8-7-18-16(17)13-12-4-2-9-6-10(20)3-5-11(9)15(12)19-14(8)13/h2-7,19-20H,1H3
InChIKeyYHLDLIFRSUMEPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cnc(c2c1[nH]c3c2ccc4c3ccc(c4)O)Cl
CACTVS 3.370Cc1cnc(Cl)c2c1[nH]c3c4ccc(O)cc4ccc23
ACDLabs 12.01Clc4ncc(c3c4c2c(c1ccc(O)cc1cc2)n3)C
FormulaC16 H11 Cl N2 O
Name7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
ChEMBL
DrugBank
ZINCZINC000058638390
PDB chain3owk Chain A Residue 332 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3owk Antitumor activity of pyridocarbazole and benzopyridoindole derivatives that inhibit protein kinase CK2.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 F113 V116 I174 D175
Binding residue
(residue number reindexed from 1)		V52 V65 K67 F112 V115 I173 D174
Annotation score1
Binding affinityMOAD: ic50=1.5uM
PDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
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:3owk, PDBe:3owk, PDBj:3owk
PDBsum3owk
PubMed21118972
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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