Structure of PDB 7at5 Chain A Binding Site BS02

Receptor Information
>7at5 Chain A (length=332) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQAR
Ligand information
Ligand ID42J
InChIInChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
InChIKeyMQPUAVYKVIHUJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1CCN)Cl)Cl
ACDLabs 12.01Clc1ccc(cc1Cl)CCN
FormulaC8 H9 Cl2 N
Name2-(3,4-dichlorophenyl)ethanamine
ChEMBLCHEMBL147230
DrugBank
ZINCZINC000000404238
PDB chain7at5 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7at5 Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		Q36 Y39
Binding residue
(residue number reindexed from 1)		Q35 Y38
Annotation score1
Binding affinityBindingDB: IC50=700000nM
Enzymatic activity
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:7at5, PDBe:7at5, PDBj:7at5
PDBsum7at5
PubMed34323071
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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