Structure of PDB 6tll Chain A Binding Site BS02

Receptor Information
>6tll Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQARM
Ligand information
Ligand IDTBS
InChIInChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
InChIKeyOMZYUVOATZSGJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c12c(c(c(c(c1Br)Br)Br)Br)nn[nH]2
ACDLabs 10.04Brc2c1c(nnn1)c(Br)c(Br)c2Br
CACTVS 3.341Brc1c(Br)c(Br)c2nn[nH]c2c1Br
FormulaC6 H Br4 N3
Name4,5,6,7-TETRABROMOBENZOTRIAZOLE;
TETRABROMO-2-BENZOTRIAZOLE
ChEMBLCHEMBL177820
DrugBankDB04462
ZINCZINC000003870968
PDB chain6tll Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tll Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Q36 L41 I69 D103 T108 A110
Binding residue
(residue number reindexed from 1)		Q35 L40 I68 D102 T107 A109
Annotation score1
Binding affinityBindingDB: Ki=400nM,IC50=500nM,Kd=790nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 S193
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:0016301 kinase activity
GO:0042802 identical protein binding
GO:0044024 histone H2AS1 kinase activity
GO:0051879 Hsp90 protein binding
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:0006974 DNA damage response
GO:0007165 signal transduction
GO:0008284 positive regulation of cell population proliferation
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0017148 negative regulation of translation
GO:0018105 peptidyl-serine phosphorylation
GO:0018107 peptidyl-threonine phosphorylation
GO:0030177 positive regulation of Wnt signaling pathway
GO:0030307 positive regulation of cell growth
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0045732 positive regulation of protein catabolic process
GO:0048511 rhythmic process
GO:0050821 protein stabilization
GO:0051726 regulation of cell cycle
GO:0061077 chaperone-mediated protein folding
GO:0075342 symbiont-mediated disruption of host cell PML body
GO:1905337 positive regulation of aggrephagy
GO:1905818 regulation of chromosome separation
GO:2000042 negative regulation of double-strand break repair via homologous recombination
GO:2001234 negative regulation of apoptotic signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005956 protein kinase CK2 complex
GO:0016605 PML body
GO:0031519 PcG protein complex
GO:0070822 Sin3-type complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tll, PDBe:6tll, PDBj:6tll
PDBsum6tll
PubMed33689348
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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