Structure of PDB 7at5 Chain B Binding Site BS01

Receptor Information
>7at5 Chain B (length=331) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand IDRXE
InChIInChI=1S/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)
InChIKeyHHGOOXRIHBVNFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(c(c(c3Br)Br)Br)Br)Cl)Cl
CACTVS 3.385Clc1ccc(CCNC(=O)CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c23)cc1Cl
FormulaC23 H22 Br4 Cl2 N4 O2
Name~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide;
KN2
ChEMBLCHEMBL5195963
DrugBank
ZINC
PDB chain7at5 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		V53 V66 V116 N118 F121 L128 I133 Y136 M137 P159 H160 V162 M163 I164 I174 M221 M225
Binding residue
(residue number reindexed from 1)		V52 V65 V115 N117 F120 L127 I132 Y135 M136 P158 H159 V161 M162 I163 I173 M220 M224
Annotation score1
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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