Structure of PDB 3c13 Chain A Binding Site BS01
Receptor Information
>3c13 Chain A (length=328) Species:
9606
(Homo sapiens) [
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GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand ID
EMO
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKey
RHMXXJGYXNZAPX-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
ACDLabs 10.04
O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C
CACTVS 3.341
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Formula
C15 H10 O5
Name
3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE;
EMODIN
ChEMBL
CHEMBL289277
DrugBank
DB07715
ZINC
ZINC000003824868
PDB chain
3c13 Chain A Residue 400 [
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Receptor-Ligand Complex Structure
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PDB
3c13
The Catalytic Subunit of Human Protein Kinase CK2 Structurally Deviates from Its Maize Homologue in Complex with the Nucleotide Competitive Inhibitor Emodin
Resolution
1.95 Å
Binding residue
(original residue number in PDB)
V53 V66 K68 I95 F113 V116 N118 M163 I174 D175
Binding residue
(residue number reindexed from 1)
V51 V64 K66 I93 F111 V114 N116 M161 I172 D173
Annotation score
1
Binding affinity
BindingDB: Ki=1850nM,IC50=580nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1)
D154 K156 N159 D173 P182 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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3c13
,
PDBe:3c13
,
PDBj:3c13
PDBsum
3c13
PubMed
18242640
UniProt
P68400
|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)
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