Structure of PDB 3rps Chain A Binding Site BS01

Receptor Information
>3rps Chain A (length=334) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMG
Ligand information
Ligand ID4B0
InChIInChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2
InChIKeyVXLNELSTYPRMEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO
CACTVS 3.370OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
ACDLabs 12.01Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
FormulaC9 H7 Br4 N3 O
Name3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
ChEMBLCHEMBL456634
DrugBank
ZINCZINC000040379488
PDB chain3rps Chain A Residue 336 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rps Enzymatic activity with an incomplete catalytic spine - insights from a comparative structural analysis of human CK2alpha and its paralogous isoform CK2alpha'
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R47 V66 K68 N118 M163 I174
Binding residue
(residue number reindexed from 1)		R46 V65 K67 N117 M162 I173
Annotation score1
Binding affinityBindingDB: IC50=320nM
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:3rps, PDBe:3rps, PDBj:3rps
PDBsum3rps
PubMed21739153
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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