Structure of PDB 5mo8 Chain A Binding Site BS01

Receptor Information
>5mo8 Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEV
FEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKD
PVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIM
HRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELL
VDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTED
LYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDK
LLRYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand IDC98
InChIInChI=1S/C26H26ClN3O4/c27-23-14-18(10-11-22(23)19-6-2-1-3-7-19)17-28-12-5-13-29-24(31)16-25(32)30-21-9-4-8-20(15-21)26(33)34/h1-4,6-11,14-15,28H,5,12-13,16-17H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeySLEBNFGMRDINFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)Nc3cccc(c3)C(=O)O
CACTVS 3.385OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
FormulaC26 H26 Cl N3 O4
Name3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
ChEMBLCHEMBL4115984
DrugBank
ZINC
PDB chain5mo8 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5mo8 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		V66 K68 F113 N118 F121 P159 H160 V162 M163 I164 I174 D175 M225
Binding residue
(residue number reindexed from 1)		V63 K65 F110 N115 F118 P156 H157 V159 M160 I161 I171 D172 M222
Annotation score1
Binding affinityMOAD: Kd=1.64uM
PDBbind-CN: -logKd/Ki=5.79,Kd=1.64uM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D153 K155 N158 D172 P181 S191
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5mo8, PDBe:5mo8, PDBj:5mo8
PDBsum5mo8
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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