Structure of PDB 7zy2 Chain A Binding Site BS02

Receptor Information

>7zy2 Chain A (length=327) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK

Ligand information

• Ligand ID: H4N
• InChI: InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
• InChIKey: VXWVFZFZYXOBTA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc2c(cc[nH]2)cc1Br
  CACTVS 3.385: Brc1ccc2[nH]ccc2c1
• Formula: C8 H6 Br N
• Name: 5-bromanyl-1~{H}-indole
• ChEMBL: CHEMBL325917
• ZINC: ZINC000000081120
• PDB chain: 7zy2 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zy2 A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
• Resolution: 1.51 Å
• Binding residue (original residue number in PDB): F121 L124 I140 V162 I164 M221
• Binding residue (residue number reindexed from 1): F119 L122 I138 V160 I162 M219
• 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:7zy2, PDBe:7zy2, PDBj:7zy2
• PDBsum: 7zy2
• PubMed: 36426237
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)