Structure of PDB 3owj Chain A Binding Site BS01

Receptor Information
>3owj 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 ID1EL
InChIInChI=1S/C17H14N2O2/c1-8-11-5-6-18-17(21)15(11)9(2)14-12-7-10(20)3-4-13(12)19-16(8)14/h3-4,6-7,19-20H,5H2,1-2H3
InChIKeyBYVREUYOPILHPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N=CCc2c1c(c4c(c2C)nc3ccc(O)cc34)C
CACTVS 3.370Cc1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34
OpenEye OEToolkits 1.7.0Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N=CC2
FormulaC17 H14 N2 O2
Name9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one
ChEMBL
DrugBank
ZINCZINC000058631642
PDB chain3owj 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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PDB3owj Antitumor activity of pyridocarbazole and benzopyridoindole derivatives that inhibit protein kinase CK2.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V53 V66 H160 I174
Binding residue
(residue number reindexed from 1)		V51 V64 H158 I172
Annotation score1
Binding affinityMOAD: Ki=0.86uM
PDBbind-CN: -logKd/Ki=6.07,Ki=0.86uM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 P182 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:3owj, PDBe:3owj, PDBj:3owj
PDBsum3owj
PubMed21118972
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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