Structure of PDB 7a4c Chain A Binding Site BS01

Receptor Information
>7a4c Chain A (length=334) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMG
Ligand information
Ligand IDQWW
InChIInChI=1S/C5HBr3N4/c6-1-2(7)4(8)9-5-3(1)10-12-11-5/h(H,9,10,11,12)
InChIKeySIDPOVAKIOFKQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1nc2nn[nH]c2c(Br)c1Br
OpenEye OEToolkits 2.0.7c12c(c(c(nc1nn[nH]2)Br)Br)Br
FormulaC5 H Br3 N4
Name5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain7a4c 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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PDB7a4c Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Resolution2.502 Å
Binding residue
(original residue number in PDB)		V53 V66 V116 M163 I174
Binding residue
(residue number reindexed from 1)		V52 V65 V115 M162 I173
Annotation score1
Binding affinityMOAD: ic50=3.82uM
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: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:7a4c, PDBe:7a4c, PDBj:7a4c
PDBsum7a4c
PubMed33317841
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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