Structure of PDB 6qy7 Chain B Binding Site BS01

Receptor Information
>6qy7 Chain B (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMH
RDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLV
DYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDL
YDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKL
LRYDHQSRLTAREAMEHPYFYTVVKDQARM
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 chain6qy7 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qy7 CSNK2A1 bound to ERB-041
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		K67 F109 V112 M159 I170 D171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D152 K154 N157 D171 S190
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:6qy7, PDBe:6qy7, PDBj:6qy7
PDBsum6qy7
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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