Structure of PDB 6hot Chain A Binding Site BS01

Receptor Information
>6hot Chain A (length=328) 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
KLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand IDCIY
InChIInChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChIKeyDKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(\C=C\C=O)ccc1O
ACDLabs 12.01O=C\C=C\c1cc(OC)c(O)cc1
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)/C=C/C=O
CACTVS 3.370COc1cc(C=CC=O)ccc1O
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)C=CC=O
FormulaC10 H10 O3
Name(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;
Coniferaldehyde
ChEMBLCHEMBL242529
DrugBank
ZINCZINC000001529491
PDB chain6hot 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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PDB6hot Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V53 K68 F113 I174 D175
Binding residue
(residue number reindexed from 1)		V51 K66 F111 I172 D173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.40,IC50=40.1uM
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:6hot, PDBe:6hot, PDBj:6hot
PDBsum6hot
PubMed31661600
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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