Structure of PDB 5clp Chain B Binding Site BS05

Receptor Information

>5clp Chain B (length=327) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK

Ligand information

• Ligand ID: 42J
• InChI: InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
• InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NCCc1ccc(Cl)c(Cl)c1
  OpenEye OEToolkits 1.9.2: c1cc(c(cc1CCN)Cl)Cl
  ACDLabs 12.01: Clc1ccc(cc1Cl)CCN
• Formula: C8 H9 Cl2 N
• Name: 2-(3,4-dichlorophenyl)ethanamine
• ChEMBL: CHEMBL147230
• ZINC: ZINC000000404238
• PDB chain: 5clp Chain B Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5clp Specific inhibition of CK2 alpha from an anchor outside the active site.
• Resolution: 1.684 Å
• Binding residue (original residue number in PDB): N16 T17 W24 H183 Q186
• Binding residue (residue number reindexed from 1): N14 T15 W22 H181 Q184
• Annotation score: 1
• Binding affinity: BindingDB: IC50=700000nM

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:5clp, PDBe:5clp, PDBj:5clp
• PDBsum: 5clp
• PubMed: 28451126
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)