Structure of PDB 5moe Chain A Binding Site BS04

Receptor Information

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

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTV

Ligand information

• Ligand ID: OQC
• InChI: InChI=1S/C11H10ClNO/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-5,7H,6,13H2
• InChIKey: QCBBLYZCXYKKFL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(c(cc1CN)Cl)c2ccoc2
  CACTVS 3.385: NCc1ccc(c(Cl)c1)c2cocc2
• Formula: C11 H10 Cl N O
• Name: [3-chloranyl-4-(furan-3-yl)phenyl]methanamine
• ChEMBL: CHEMBL4116165
• PDB chain: 5moe Chain A Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5moe A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): W24 H183 Q186
• Binding residue (residue number reindexed from 1): W22 H181 Q184
• Annotation score: 1
• Binding affinity: MOAD: Kd=520uM
  PDBbind-CN: -logKd/Ki=3.28,Kd=520uM

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:5moe, PDBe:5moe, PDBj:5moe
• PDBsum: 5moe
• PubMed: 28495381
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)