Structure of PDB 3e3b Chain X Binding Site BS01

Receptor Information
>3e3b Chain X (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGK
YSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLID
TVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHS
KGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKG
PELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVL
GTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALD
LLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQ
Ligand information
Ligand IDCCK
InChIInChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
InChIKeyBBYRUZKRFAIQSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O
ACDLabs 10.04O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
CACTVS 3.341CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
FormulaC20 H20 N6 O2
Name[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
ChEMBLCHEMBL1231683
DrugBankDB07546
ZINCZINC000039187974
PDB chain3e3b Chain X Residue 351 [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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PDB3e3b Structure of human protein kinase CK2alpha2 with a potent indazole-derivative inhibitor
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L46 V54 V67 K69 F114 I117 M164 I175 D176
Binding residue
(residue number reindexed from 1)		L46 V54 V67 K69 F114 I117 M164 I175 D176
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) N162 D176 S195
Catalytic site (residue number reindexed from 1) N162 D176 S195
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:3e3b, PDBe:3e3b, PDBj:3e3b
PDBsum3e3b
PubMed19193990
UniProtP19784|CSK22_HUMAN Casein kinase II subunit alpha' (Gene Name=CSNK2A2)

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