Structure of PDB 6hbn Chain A Binding Site BS01

Receptor Information
>6hbn Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKDQARMG
Ligand information
Ligand IDFXB
InChIInChI=1S/C21H21NO3/c1-4-11-25-16-10-5-7-13-17(16)20-19(21(13)24)18-14(22(20)12(2)3)8-6-9-15(18)23/h4-5,7,10,12H,1,6,8-9,11H2,2-3H3
InChIKeySPPQIWGQWJYZTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O)CCC2
CACTVS 3.385CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
FormulaC21 H21 N O3
Name5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
ChEMBL
DrugBank
ZINC
PDB chain6hbn Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hbn Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		G46 V53 V66 K68 N118 H160 M163 I174 D175
Binding residue
(residue number reindexed from 1)		G44 V51 V64 K66 N116 H158 M161 I172 D173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,IC50=607nM
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:6hbn, PDBe:6hbn, PDBj:6hbn
PDBsum6hbn
PubMed31559376
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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