Structure of PDB 6qy8 Chain A Binding Site BS01

Receptor Information
>6qy8 Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEA
INITNNERVVVKILKKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKT
PALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVK
PHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQM
YDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYL
KKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYD
HQQRLTAKEAMEHPYFYPVVK
Ligand information
Ligand ID041
InChIInChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChIKeyMQIMZDXIAHJKQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O
ACDLabs 10.04Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3
CACTVS 3.341Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3
FormulaC15 H10 F N O3
Name2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
ChEMBLCHEMBL450940
DrugBankDB06832
ZINCZINC000003817763
PDB chain6qy8 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qy8 CSNK2A1 bound to ERB-041
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L46 K69 F114 I117 N119 M164 I175 D176
Binding residue
(residue number reindexed from 1)		L39 K62 F105 I108 N110 M155 I166 D167
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 N162 D176 S195
Catalytic site (residue number reindexed from 1) D148 K150 N153 D167 S186
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:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006302 double-strand break repair
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007283 spermatogenesis
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0021987 cerebral cortex development
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0051726 regulation of cell cycle
GO:0097421 liver regeneration
GO:1901524 regulation of mitophagy
GO:1903955 positive regulation of protein targeting to mitochondrion
GO:1905818 regulation of chromosome separation
GO:2001234 negative regulation of apoptotic signaling pathway
Cellular Component
GO:0000785 chromatin
GO:0001669 acrosomal vesicle
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0031519 PcG protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qy8, PDBe:6qy8, PDBj:6qy8
PDBsum6qy8
PubMed
UniProtP19784|CSK22_HUMAN Casein kinase II subunit alpha' (Gene Name=CSNK2A2)

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