Structure of PDB 7at9 Chain A Binding Site BS02

Receptor Information
>7at9 Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVF
EAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDP
VSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMH
RDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLV
DYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEEL
YGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKL
LRYDHQQRLTAKEAMEHPYFYPVVKEQS
Ligand information
Ligand ID4B0
InChIInChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2
InChIKeyVXLNELSTYPRMEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO
CACTVS 3.370OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
ACDLabs 12.01Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
FormulaC9 H7 Br4 N3 O
Name3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
ChEMBLCHEMBL456634
DrugBank
ZINCZINC000040379488
PDB chain7at9 Chain A Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7at9 Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		V54 V67 K69 F114 I117 M164 I175 D176
Binding residue
(residue number reindexed from 1)		V49 V62 K64 F109 I112 M159 I170 D171
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: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:7at9, PDBe:7at9, PDBj:7at9
PDBsum7at9
PubMed34323071
UniProtP19784|CSK22_HUMAN Casein kinase II subunit alpha' (Gene Name=CSNK2A2)

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