Structure of PDB 5osl Chain A Binding Site BS04

Receptor Information
>5osl 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]
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand IDA9K
InChIInChI=1S/C13H12ClNO/c14-12-7-9(8-15)5-6-10(12)11-3-1-2-4-13(11)16/h1-7,16H,8,15H2
InChIKeyIUGTZBMBEJSWNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(c(Cl)c1)c2ccccc2O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2Cl)CN)O
FormulaC13 H12 Cl N O
Name2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain5osl Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5osl Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E52 I69 P72 S106
Binding residue
(residue number reindexed from 1)		E51 I68 P71 S105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.43,Kd=375uM
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:5osl, PDBe:5osl, PDBj:5osl
PDBsum5osl
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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