Structure of PDB 8q77 Chain A Binding Site BS01

Receptor Information
>8q77 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 IDLN3
InChIInChI=1S/C40H52N6O17S/c47-29(42-25(18-32(50)51)36(58)43-26(19-33(52)53)37(59)44-27(39(62)63)20-34(54)55)10-8-6-4-2-1-3-5-7-9-17-46(22-35(56)57)31(49)16-15-30(48)45-40-41-21-28(64-40)23-11-13-24(14-12-23)38(60)61/h11-14,21,25-27H,1-10,15-20,22H2,(H,42,47)(H,43,58)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,41,45,48)/t25-,26-,27-/m0/s1
InChIKeyGSTABKNLIUJVNF-QKDODKLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cnc(s2)NC(=O)CCC(=O)N(CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O
CACTVS 3.385OC(=O)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cnc(s2)NC(=O)CCC(=O)N(CCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)CC(=O)O)C(=O)O
FormulaC40 H52 N6 O17 S
Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain8q77 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q77 Diacritic Binding of an Indenoindole Inhibitor by CK2alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2alpha' Structures.
Resolution1.255 Å
Binding residue
(original residue number in PDB)		S18 W25 R156 E181 H184 E188 Y189 N190
Binding residue
(residue number reindexed from 1)		S12 W19 R150 E175 H178 E182 Y183 N184
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: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:8q77, PDBe:8q77, PDBj:8q77
PDBsum8q77
PubMed
UniProtP19784|CSK22_HUMAN Casein kinase II subunit alpha' (Gene Name=CSNK2A2)

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