Structure of PDB 5moe Chain A Binding Site BS02

Receptor Information

>5moe Chain A (length=325) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTV

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 5moe Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5moe A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): N161 D175
• Binding residue (residue number reindexed from 1): N159 D173
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D156 K158 N161 D175 P184 S194
• Catalytic site (residue number reindexed from 1): D154 K156 N159 D173 P182 S192
• 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:5moe, PDBe:5moe, PDBj:5moe
• PDBsum: 5moe
• PubMed: 28495381
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)