Structure of PDB 5mp8 Chain B Binding Site BS02

Receptor Information
>5mp8 Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFY
Ligand information
Ligand IDRKN
InChIInChI=1S/C14H14ClN/c1-16-10-11-7-8-13(14(15)9-11)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/p+1
InChIKeyMDDYEXZTZUUWBH-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.6C[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2
FormulaC14 H15 Cl N
Name(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain5mp8 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mp8 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		N118 F121 L124 L128 P159 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		N116 F119 L122 L126 P157 V160 I162 M219 M223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 P182 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:5mp8, PDBe:5mp8, PDBj:5mp8
PDBsum5mp8
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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