Structure of PDB 5oty Chain A Binding Site BS01

Receptor Information

>5oty Chain A (length=327) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK

Ligand information

• Ligand ID: TFA
• InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: FC(F)(F)C(=O)O
  CACTVS 3.370: OC(=O)C(F)(F)F
  OpenEye OEToolkits 1.7.0: C(=O)(C(F)(F)F)O
• Formula: C2 H F3 O2
• Name: trifluoroacetic acid
• ChEMBL: CHEMBL506259
• ZINC: ZINC000003860798
• PDB chain: 5oty Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oty Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): K68 F113 I174 D175
• Binding residue (residue number reindexed from 1): K66 F111 I172 D173
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D156 K158 N161 D175 S194
• Catalytic site (residue number reindexed from 1): D154 K156 N159 D173 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:5oty, PDBe:5oty, PDBj:5oty
• PDBsum: 5oty
• PubMed: 29732088
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)