Structure of PDB 5n9l Chain A Binding Site BS01

Receptor Information
>5n9l Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand ID8QH
InChIInChI=1S/C20H15Cl2NO3/c1-10-2-4-11(5-3-10)23-9-14-15(24)7-6-12-13-8-16(25)17(21)18(22)20(13)26-19(12)14/h2-5,8-9,23,25H,6-7H2,1H3/b14-9+
InChIKeyZCTFVCJEVPAGSA-NTEUORMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(N\C=C2/C(=O)CCc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC=C2c3c(c4cc(c(c(c4o3)Cl)Cl)O)CCC2=O
CACTVS 3.385Cc1ccc(NC=C2C(=O)CCc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N/C=C\2/c3c(c4cc(c(c(c4o3)Cl)Cl)O)CCC2=O
FormulaC20 H15 Cl2 N O3
Name(4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
ChEMBLCHEMBL3920024
DrugBank
ZINC
PDB chain5n9l Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n9l A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		R47 G48 S51 V53 V66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		R46 G47 S50 V52 V65 K67 F112 V115 M162 I173 D174
Annotation score1
Binding affinityMOAD: Ki=15nM
PDBbind-CN: -logKd/Ki=7.82,Ki=15nM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 S193
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:5n9l, PDBe:5n9l, PDBj:5n9l
PDBsum5n9l
PubMed29462988
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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