Structure of PDB 5oul Chain A

Receptor sequence

>5oulA (length=327) Species: 9606 (Homo sapiens)

GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK

3D structure

• PDB: 5oul Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
• Chain: A
• Resolution: 1.34 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	AWE	A	L128 I133 M137 P159 V162 I164 M221 M225	L126 I131 M135 P157 V160 I162 M219 M223	PDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BS02	AWE	A	Q290 V293 P295 L298	Q288 V291 P293 L296	PDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BS03	AWE	A	E282 R283 V285 Q290	E280 R281 V283 Q288	PDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BS04	AWE	A	E52 I69 K71 P72 D103 S106	E50 I67 K69 P70 D101 S104	PDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BS05	AWE	A	L45 V66 V116 N118 M163	L43 V64 V114 N116 M161	PDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BS06	AWE	A	H160 N161	H158 N159	PDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BS07	TFA	A	K68 F113 I174 D175	K66 F111 I172 D173

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