Structure of PDB 3owl Chain A Binding Site BS01

Receptor Information
>3owl 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 ID19E
InChIInChI=1S/C16H11ClN2O/c1-8-7-18-16(17)14-13-11-4-3-10(20)6-9(11)2-5-12(13)19-15(8)14/h2-7,19-20H,1H3
InChIKeyWGZZCINOMPRGRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cnc(c2c1[nH]c3c2c4ccc(cc4cc3)O)Cl
CACTVS 3.370Cc1cnc(Cl)c2c1[nH]c3ccc4cc(O)ccc4c23
ACDLabs 12.01Clc4ncc(c3c4c1c(ccc2cc(O)ccc12)n3)C
FormulaC16 H11 Cl N2 O
Name11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol
ChEMBL
DrugBank
ZINCZINC000058631971
PDB chain3owl 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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PDB3owl Antitumor activity of pyridocarbazole and benzopyridoindole derivatives that inhibit protein kinase CK2.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 F113 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V52 V65 K67 F112 M162 I173 D174
Annotation score1
Binding affinityMOAD: ic50=0.67uM
PDBbind-CN: -logKd/Ki=6.17,IC50=670nM
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:3owl, PDBe:3owl, PDBj:3owl
PDBsum3owl
PubMed21118972
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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