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BioLiP

Structure of PDB 5ork Chain A Binding Site BS03

Receptor Information
>5ork Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEV
FEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKD
PVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIM
HRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELL
VDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTED
LYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDK
LLRYDHQSRLTAREAMEHPYFYTV
Ligand information
Ligand IDA4T
InChIInChI=1S/C13H11ClFN/c14-12-7-9(8-16)5-6-10(12)11-3-1-2-4-13(11)15/h1-7H,8,16H2
InChIKeyRDVSUVUAPHOYAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2Cl)CN)F
CACTVS 3.385NCc1ccc(c(Cl)c1)c2ccccc2F
FormulaC13 H11 Cl F N
Name[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
ChEMBLCHEMBL4225845
DrugBank
ZINC
PDB chain5ork Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ork Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution2.143 Å
Binding residue
(original residue number in PDB)		F121 L124 L128 P159 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		F118 L121 L125 P156 V159 I161 M218 M222
Annotation score1
Binding affinityMOAD: Kd=234uM
PDBbind-CN: -logKd/Ki=3.63,Kd=234uM
BindingDB: IC50=150000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D153 K155 N158 D172 S191
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:5ork, PDBe:5ork, PDBj:5ork
PDBsum5ork
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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