Structure of PDB 8aec Chain A Binding Site BS02

Receptor Information
>8aec 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 IDLW3
InChIInChI=1S/C9H5BrClN3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)
InChIKeyFAGVHGZPQSWXCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Br)Cl)[nH]nc2CC#N
CACTVS 3.385Clc1cc2[nH]nc(CC#N)c2cc1Br
FormulaC9 H5 Br Cl N3
Name2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile
ChEMBLCHEMBL5201730
DrugBank
ZINC
PDB chain8aec 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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PDB8aec A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Resolution1.09 Å
Binding residue
(original residue number in PDB)		F121 Y125 I133 Y136 P159 V162 I164 M225
Binding residue
(residue number reindexed from 1)		F119 Y123 I131 Y134 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8aec, PDBe:8aec, PDBj:8aec
PDBsum8aec
PubMed36426237
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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