Structure of PDB 6yph Chain B Binding Site BS01

Receptor Information
>6yph Chain B (length=327) 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
DKLLRYDHQSRLTAREAMEHPYFYTVV
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 chain6yph Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yph Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		L45 G46 R47 V53 V66 K68 F113 H160 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L44 G45 R46 V52 V65 K67 F112 H159 M162 I173 D174
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) 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:6yph, PDBe:6yph, PDBj:6yph
PDBsum6yph
PubMed33119282
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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