Structure of PDB 6ypg Chain A Binding Site BS01

Receptor Information
>6ypg 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]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand IDN5Q
InChIInChI=1S/C20H14N2O3S/c23-18-10-15(7-8-16(18)19(24)25)21-20-22-17(11-26-20)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,23H,(H,21,22)(H,24,25)
InChIKeyHUECFCSRZKSRJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3csc(n3)Nc4ccc(c(c4)O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(Nc2scc(n2)c3ccc4ccccc4c3)cc1O
FormulaC20 H14 N2 O3 S
Name4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid
ChEMBLCHEMBL4520531
DrugBank
ZINCZINC000004711783
PDB chain6ypg Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ypg Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		L45 G46 V53 V66 K68 F113 N118 H160 I174 D175
Binding residue
(residue number reindexed from 1)		L43 G44 V51 V64 K66 F111 N116 H158 I172 D173
Annotation score1
Binding affinityBindingDB: IC50=600nM,Kd=110nM,Ki=180nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 S192
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:6ypg, PDBe:6ypg, PDBj:6ypg
PDBsum6ypg
PubMed33119282
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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