Structure of PDB 5otr Chain A Binding Site BS01

Receptor Information
>5otr 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 IDAU8
InChIInChI=1S/C13H11Cl2N/c14-11-6-9(8-16)7-12(15)13(11)10-4-2-1-3-5-10/h1-7H,8,16H2/p+1
InChIKeyCVRVMSHFNIYTSS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(cc(cc2Cl)C[NH3+])Cl
CACTVS 3.385[NH3+]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2
FormulaC13 H12 Cl2 N
Name[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
ChEMBL
DrugBank
ZINC
PDB chain5otr Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5otr Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		L124 Y125 P159 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		L122 Y123 P157 V160 I162 M219 M223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,Kd=12uM
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:5otr, PDBe:5otr, PDBj:5otr
PDBsum5otr
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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