Structure of PDB 7a1b Chain A Binding Site BS01

Receptor Information
>7a1b 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]
GSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFE
AINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPV
SKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHR
DVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVD
YQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELY
GYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLL
RYDHQQRLTAKEAMEHPYFYPVVKEQS
Ligand information
Ligand IDQXW
InChIInChI=1S/C5H2Br2N4/c6-2-1-3-5(8-4(2)7)10-11-9-3/h1H,(H,8,9,10,11)
InChIKeyWKRYLZOTKJYHJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c(nc(c1Br)Br)nn[nH]2
CACTVS 3.385Brc1cc2[nH]nnc2nc1Br
FormulaC5 H2 Br2 N4
Name 5,6-dibromo-1H-triazolo[4,5-b]pyridine;
5,6-bis(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain7a1b Chain A Residue 401 [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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PDB7a1b Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Resolution1.287 Å
Binding residue
(original residue number in PDB)		V67 K69 I96 F114 M164 I175 D176
Binding residue
(residue number reindexed from 1)		V61 K63 I90 F108 M158 I169 D170
Annotation score1
Binding affinityMOAD: ic50=2.36uM
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 N162 D176 S195
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:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006302 double-strand break repair
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007283 spermatogenesis
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0021987 cerebral cortex development
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0051726 regulation of cell cycle
GO:0097421 liver regeneration
GO:1901524 regulation of mitophagy
GO:1903955 positive regulation of protein targeting to mitochondrion
GO:1905818 regulation of chromosome separation
GO:2001234 negative regulation of apoptotic signaling pathway
Cellular Component
GO:0000785 chromatin
GO:0001669 acrosomal vesicle
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0031519 PcG protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7a1b, PDBe:7a1b, PDBj:7a1b
PDBsum7a1b
PubMed33317841
UniProtP19784|CSK22_HUMAN Casein kinase II subunit alpha' (Gene Name=CSNK2A2)

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