Structure of PDB 5orj Chain A

Receptor sequence

>5orjA (length=325) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTV

3D structure

• PDB: 5orj Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
• Chain: A
• Resolution: 1.99 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	MG	A	F113 D175	F111 D173
BS02	MG	A	Y50 G177	Y48 G175
BS03	MG	A	N161 D175	N159 D173
BS04	ADP	A	G48 Y50 S51 V53 V66 K68 V116 M163 I174 D175	G46 Y48 S49 V51 V64 K66 V114 M161 I172 D173
BS05	A4Q	A	P159 V162 I164 M221 M225	P157 V160 I162 M219 M223	BindingDB: IC50=160000nM
BS06	A4Q	A	Q36 Y39 I69 D103 T108 A110	Q34 Y37 I67 D101 T106 A108	BindingDB: IC50=160000nM

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:5orj, PDBe:5orj, PDBj:5orj
• PDBsum: 5orj
• PubMed: 29732088
• UniProt: P68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)