Structure of PDB 9epz Chain A Binding Site BS01

Receptor Information

>9epz Chain A (length=329) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKDQ

Ligand information

• Ligand ID: A1H6I
• InChI: InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3
• InChIKey: RRAQQFDWFGIGMQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
  CACTVS 3.385: Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3
• Formula: C28 H30 Cl N3 O2 S2
• Name: ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
• PDB chain: 9epz Chain A Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9epz Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3337
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): L45 V66 I95 F113 N118 Y136 P159 V162 M163 I164 M225
• Binding residue (residue number reindexed from 1): L43 V64 I93 F111 N116 Y134 P157 V160 M161 I162 M223
• Annotation score: 1

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

External links

• PDB: RCSB:9epz, PDBe:9epz, PDBj:9epz
• PDBsum: 9epz
• PubMed: 39067440
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)