Structure of PDB 3akl Chain C Binding Site BS01

Receptor Information
>3akl Chain C (length=279) Species: 85963 (Helicobacter pylori J99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIDFTFCEINPKKGFGGANGNKISLFYNNELYMVKFPPKPNGCFSEYVA
CHIVNSLGLKVQETLLGTYKNKIVVACKDFTTYELVDFLSLKNTMIELEK
SGKDTNLNDVLYAIDNQHFIEPKVLKCFFWDMFVADTLLGNFDRHNGNWG
FLRAEYQIAPIFDCGSCLYPQADDVVCQKVLSNIDELNARIYNFPQSILK
DDNDKKINYYDFLTQTNNKDCLDALLRIYPRIDMNKIHSIIDNTPFMSEI
HKEFLHTMLDERKSKIIDVAHTRAIELSL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3akl Chain C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3akl Helicobacter pylori proinflammatory protein up-regulates NF-kappaB as a cell-translocating Ser/Thr kinase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F17 N21 M35 K37 D89 F90 D179
Binding residue
(residue number reindexed from 1)		F16 N20 M34 K36 D79 F80 D163
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0001819 positive regulation of cytokine production
GO:0006338 chromatin remodeling
GO:0016310 phosphorylation
GO:0033138 positive regulation of peptidyl-serine phosphorylation
GO:0051092 positive regulation of NF-kappaB transcription factor activity
GO:1901224 positive regulation of non-canonical NF-kappaB signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0030430 host cell cytoplasm
GO:0042025 host cell nucleus
GO:0044164 host cell cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3akl, PDBe:3akl, PDBj:3akl
PDBsum3akl
PubMed21098302
UniProtQ9ZKJ5|CTKA_HELPJ Serine/threonine-protein kinase CtkA (Gene Name=ctkA)

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