Structure of PDB 7at5 Chain B Binding Site BS02

Receptor Information

>7at5 Chain B (length=331) Species: 9606 (Homo sapiens)

SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQA

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: 7at5 Chain B Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7at5 Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity.
• Resolution: 1.77 Å
• Binding residue (original residue number in PDB): Q36 Y39 L41 I69 D103 P104
• Binding residue (residue number reindexed from 1): Q35 Y38 L40 I68 D102 P103
• Annotation score: 1
• Binding affinity: BindingDB: IC50=700000nM

Enzymatic activity

• 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:7at5, PDBe:7at5, PDBj:7at5
• PDBsum: 7at5
• PubMed: 34323071
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)