Structure of PDB 9ezg Chain A Binding Site BS01

Receptor Information
>9ezg 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 IDA1H8C
InChIInChI=1S/C22H25N11/c1-2-31(8-7-23)18-6-5-17(9-19(18)32-13-25-26-14-32)28-20-10-21(29-16-3-4-16)33-22(30-20)15(11-24)12-27-33/h5-6,9-10,12-14,16,29H,2-4,7-8,23H2,1H3,(H,28,30)
InChIKeyVVIQQTQLDDARAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CCN)c1ccc(cc1n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385CCN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1n5cnnc5
FormulaC22 H25 N11
Name5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain9ezg Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9ezg More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 V116 N161 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V51 V64 K66 V114 N159 M161 I172 D173
Annotation score1
External links
PDB RCSB:9ezg, PDBe:9ezg, PDBj:9ezg
PDBsum9ezg
PubMed38959455
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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