Structure of PDB 5moe Chain A Binding Site BS06

Receptor Information
>5moe 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]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTV
Ligand information
Ligand IDOQC
InChIInChI=1S/C11H10ClNO/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-5,7H,6,13H2
InChIKeyQCBBLYZCXYKKFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1CN)Cl)c2ccoc2
CACTVS 3.385NCc1ccc(c(Cl)c1)c2cocc2
FormulaC11 H10 Cl N O
Name[3-chloranyl-4-(furan-3-yl)phenyl]methanamine
ChEMBLCHEMBL4116165
DrugBank
ZINC
PDB chain5moe Chain A Residue 411 [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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PDB5moe A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Q36 Y39 D103 A110
Binding residue
(residue number reindexed from 1)		Q34 Y37 D101 A108
Annotation score1
Binding affinityMOAD: Kd=520uM
PDBbind-CN: -logKd/Ki=3.28,Kd=520uM
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:5moe, PDBe:5moe, PDBj:5moe
PDBsum5moe
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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