Structure of PDB 7zy0 Chain A Binding Site BS01

Receptor Information
>7zy0 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand IDKC0
InChIInChI=1S/C10H7BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
InChIKeyQPEAZVAMEMXQHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CC#N
CACTVS 3.385Brc1ccc2[nH]cc(CC#N)c2c1
FormulaC10 H7 Br N2
Name2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile
ChEMBLCHEMBL5184713
DrugBank
ZINCZINC000026894206
PDB chain7zy0 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zy0 A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		I133 P159 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		I131 P157 V160 I162 M219 M223
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:7zy0, PDBe:7zy0, PDBj:7zy0
PDBsum7zy0
PubMed36426237
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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