Structure of PDB 5orj Chain B Binding Site BS02

Receptor Information

>5orj Chain B (length=324) Species: 9606 (Homo sapiens)

PVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEV
FEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKD
PVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIM
HRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELL
VDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTED
LYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDK
LLRYDHQSRLTAREAMEHPYFYTV

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: 5orj Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5orj Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
• Resolution: 1.99 Å
• Binding residue (original residue number in PDB): F113 D175
• Binding residue (residue number reindexed from 1): F110 D172
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D156 K158 N161 D175 S194
• Catalytic site (residue number reindexed from 1): D153 K155 N158 D172 S191
• 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:5orj, PDBe:5orj, PDBj:5orj
• PDBsum: 5orj
• PubMed: 29732088
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)