Structure of PDB 5orh Chain B Binding Site BS01

Receptor Information
>5orh Chain B (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 IDA4N
InChIInChI=1S/C14H14ClN/c1-10-4-2-3-5-12(10)13-7-6-11(9-16)8-14(13)15/h2-8H,9,16H2,1H3
InChIKeyKEDHDUMTTSHKCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccccc1c2ccc(cc2Cl)CN
CACTVS 3.385Cc1ccccc1c2ccc(CN)cc2Cl
FormulaC14 H14 Cl N
Name[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
ChEMBLCHEMBL4227626
DrugBank
ZINC
PDB chain5orh Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5orh Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q36 Y39 K102 D103 T108
Binding residue
(residue number reindexed from 1)		Q34 Y37 K100 D101 T106
Annotation score1
Binding affinityMOAD: Kd=41uM
BindingDB: IC50=208000nM
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:5orh, PDBe:5orh, PDBj:5orh
PDBsum5orh
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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