Structure of PDB 5otz Chain A Binding Site BS02

Receptor Information
>5otz 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 IDAUT
InChIInChI=1S/C15H15Cl2N/c1-2-11-5-3-4-6-12(11)15-13(16)7-10(9-18)8-14(15)17/h3-8H,2,9,18H2,1H3
InChIKeyADAAVRXXVZLMDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2c(Cl)cc(CN)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2c(cc(cc2Cl)CN)Cl
FormulaC15 H15 Cl2 N
Name[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine
ChEMBL
DrugBank
ZINC
PDB chain5otz Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5otz Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		F121 L124 Y125 P159 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		F119 L122 Y123 P157 V160 I162 M219 M223
Annotation score1
Binding affinityMOAD: Kd=6.5uM
PDBbind-CN: -logKd/Ki=5.19,Kd=6.5uM
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:5otz, PDBe:5otz, PDBj:5otz
PDBsum5otz
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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