Structure of PDB 5cqu Chain A Binding Site BS01

Receptor Information
>5cqu Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand IDJRJ
InChIInChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2
InChIKeyKAIWWTMLTRXFON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN
OpenEye OEToolkits 1.9.2c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br
CACTVS 3.385NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
FormulaC14 H15 Br4 N7
Name4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
ChEMBL
DrugBank
ZINCZINC000098209055
PDB chain5cqu Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cqu MULTISITE-DIRECTED INHIBITORS OF PROTEIN KINASE CK2: NEW CHALLENGES
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L45 G48 V53 V66 F113 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L44 G47 V52 V65 F112 M162 I173 D174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,Kd=290nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 P183 S193
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5cqu, PDBe:5cqu, PDBj:5cqu
PDBsum5cqu
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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