Structure of PDB 6gih Chain A Binding Site BS01

Receptor Information
>6gih 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]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHR
DVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVD
YQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLY
DYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLL
RYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand IDEZN
InChIInChI=1S/C15H13ClN2/c16-12-7-10(9-17)6-11(8-12)13-2-1-3-15-14(13)4-5-18-15/h1-8,18H,9,17H2
InChIKeyMTQLCOHSTAREMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c2cc[nH]c2c1)c3cc(cc(c3)Cl)CN
CACTVS 3.385NCc1cc(Cl)cc(c1)c2cccc3[nH]ccc23
FormulaC15 H13 Cl N2
Name[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
ChEMBLCHEMBL4227516
DrugBank
ZINC
PDB chain6gih Chain A Residue 403 [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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PDB6gih Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Q36 Y39 L41 V67 I69 D103 S106 T108 A110
Binding residue
(residue number reindexed from 1)		Q34 Y37 L39 V65 I67 D101 S104 T106 A108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.36,IC50=44uM
BindingDB: IC50=44000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
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:6gih, PDBe:6gih, PDBj:6gih
PDBsum6gih
PubMed29759799
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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