Structure of PDB 7zyk Chain A Binding Site BS02

Receptor Information
>7zyk 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 IDKEC
InChIInChI=1S/C10H6BrClN2/c11-8-3-7-6(1-2-13)5-14-10(7)4-9(8)12/h3-5,14H,1H2
InChIKeyFDOAIDRNPWUQBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cc2[nH]cc(CC#N)c2cc1Br
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Br)Cl)[nH]cc2CC#N
FormulaC10 H6 Br Cl N2
Name2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile
ChEMBLCHEMBL5180335
DrugBank
ZINC
PDB chain7zyk Chain A Residue 402 [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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PDB7zyk A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		F121 Y136 I140 P159 V162 I164 M225
Binding residue
(residue number reindexed from 1)		F119 Y134 I138 P157 V160 I162 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
View graph for
Biological Process
External links
PDB RCSB:7zyk, PDBe:7zyk, PDBj:7zyk
PDBsum7zyk
PubMed36426237
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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