Structure of PDB 5osp Chain A Binding Site BS02

Receptor Information
>5osp 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 IDA9W
InChIInChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
InChIKeyNVQGRPSPOJZMIF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)c2ccc(cc2Cl)C[NH3+])O
FormulaC14 H15 Cl N O
Name[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
ChEMBL
DrugBank
ZINC
PDB chain5osp Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5osp Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L124 Y125 I133 P159 V162 M221 M225
Binding residue
(residue number reindexed from 1)		L122 Y123 I131 P157 V160 M219 M223
Annotation score1
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:5osp, PDBe:5osp, PDBj:5osp
PDBsum5osp
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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