Structure of PDB 8qwz Chain A Binding Site BS01

Receptor Information
>8qwz Chain A (length=330) 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
KLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand IDX5E
InChIInChI=1S/C22H19N3O3/c1-14(2)28-18-8-7-16-9-10-25(20(16)11-18)21-13-23-12-19(24-21)15-3-5-17(6-4-15)22(26)27/h3-14H,1-2H3,(H,26,27)
InChIKeyFMENLVZROFNANR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O
FormulaC22 H19 N3 O3
Name4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qwz 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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PDB8qwz Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-(6-isopropoxy-1H-indol-1-yl)pyrazin-2-yl)benzoic acid
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L43 V51 V64 K66 F111 V114 M161 I172 D173
Annotation score1
Enzymatic activity
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:8qwz, PDBe:8qwz, PDBj:8qwz
PDBsum8qwz
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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