Structure of PDB 7at9 Chain A Binding Site BS03

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 ID42J
InChIInChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
InChIKeyMQPUAVYKVIHUJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1CCN)Cl)Cl
ACDLabs 12.01Clc1ccc(cc1Cl)CCN
FormulaC8 H9 Cl2 N
Name2-(3,4-dichlorophenyl)ethanamine
ChEMBLCHEMBL147230
DrugBank
ZINCZINC000000404238
PDB chain7at9 Chain A Residue 512 [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)		L46 N119 N162 D176
Binding residue
(residue number reindexed from 1)		L41 N114 N157 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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