Structure of PDB 5nqc Chain A Binding Site BS02

Receptor Information
>5nqc Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEV
FEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKD
PVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIM
HRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELL
VDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTED
LYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDK
LLRYDHQSRLTAREAMEHPYFYTVVKDQARM
Ligand information
Ligand ID1KP
InChIInChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,14H,(H,11,12,13)
InChIKeyCVOUSAVHMDXCKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc\2c(c1Cl)NC(=O)C/2=N\O
OpenEye OEToolkits 1.7.6c1cc(c(c2c1C(=NO)C(=O)N2)Cl)Cl
CACTVS 3.370ON=C1C(=O)Nc2c(Cl)c(Cl)ccc12
CACTVS 3.370O\N=C/1C(=O)Nc2c(Cl)c(Cl)ccc/12
FormulaC8 H4 Cl2 N2 O2
Name(3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one
ChEMBLCHEMBL499968
DrugBank
ZINCZINC000013829418
PDB chain5nqc Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nqc Disrupting the CK2alpha-CK2beta protein-protein interaction within the protein kinase CK2 heterotetramer using a fragment-based approach
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q36 Y39 P104
Binding residue
(residue number reindexed from 1)		Q33 Y36 P101
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D153 K155 N158 D172 P181 S191
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:5nqc, PDBe:5nqc, PDBj:5nqc
PDBsum5nqc
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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