Structure of PDB 5cvf Chain A Binding Site BS01

Receptor Information

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

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAKIKREIKILENLRGGPNIITLADIVKDP
VSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMH
RDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLV
DYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDL
YDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKL
LRYDHQSRLTAREAMEHPYFYTVVK

Ligand information

• Ligand ID: 54Z
• InChI: InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: OVFDZNSGNUXERC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1(Cl)cc(ccc1OC(F)(F)F)CN
  OpenEye OEToolkits 1.9.2: c1cc(c(cc1CN)Cl)OC(F)(F)F
  CACTVS 3.385: NCc1ccc(OC(F)(F)F)c(Cl)c1
• Formula: C8 H7 Cl F3 N O
• Name: 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
• ZINC: ZINC000044248915
• PDB chain: 5cvf Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cvf Specific inhibition of CK2 alpha from an anchor outside the active site.
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): L124 L128 Y136 P159 V162 I164 M225
• Binding residue (residue number reindexed from 1): L120 L124 Y132 P155 V158 I160 M221
• 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): D152 K154 N157 D171 P180 S190
• 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:5cvf, PDBe:5cvf, PDBj:5cvf
• PDBsum: 5cvf
• PubMed: 28451126
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)