Structure of PDB 6hmb Chain A Binding Site BS01

Receptor Information
>6hmb 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]
GSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFE
AINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPV
SKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHR
DVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVD
YQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELY
GYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLL
RYDHQQRLTAKEAMEHPYFYPVVKEQSQ
Ligand information
Ligand ID3NG
InChIInChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKeyMUOKSQABCJCOPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
FormulaC19 H12 Cl N3 O2
Name5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
ChEMBLCHEMBL1230165
DrugBankDB15408
ZINCZINC000058638454
PDB chain6hmb Chain A Residue 413 [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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PDB6hmb Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		L46 G47 V54 V67 K69 F114 Y116 I117 H161 M164 I175 D176
Binding residue
(residue number reindexed from 1)		L40 G41 V48 V61 K63 F108 Y110 I111 H155 M158 I169 D170
Annotation score1
Binding affinityBindingDB: IC50=0.300000nM,Ki=0.220000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 N162 D176 S195
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
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:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006302 double-strand break repair
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007283 spermatogenesis
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0021987 cerebral cortex development
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0051726 regulation of cell cycle
GO:0097421 liver regeneration
GO:1901524 regulation of mitophagy
GO:1903955 positive regulation of protein targeting to mitochondrion
GO:1905818 regulation of chromosome separation
GO:2001234 negative regulation of apoptotic signaling pathway
Cellular Component
GO:0000785 chromatin
GO:0001669 acrosomal vesicle
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0031519 PcG protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hmb, PDBe:6hmb, PDBj:6hmb
PDBsum6hmb
PubMed31559376
UniProtP19784|CSK22_HUMAN Casein kinase II subunit alpha' (Gene Name=CSNK2A2)

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