Structure of PDB 3akk Chain B Binding Site BS02

Receptor Information
>3akk Chain B (length=288) Species: 85963 (Helicobacter pylori J99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIDFTFCEINPKKGFGGANGNKISLFYNNELYMVKFPPKPTNGCFSEYV
ACHIVNSLGLKVQETLLGTYKNKIVVACKDFTTHQYELVDFLSLKNTMIE
LEKSGKDTNLNDVLYAIDNQHFIEPKVLKCFFWDMFVADTLLGNFDRHNG
NWGFLRASNSKEYQIAPIFDCGSCLYPQADDVVCQKVLSNIDELNARIYN
FPQSILKDDNDKKINYYDFLTQTNNKDCLDALLRIYPRIDMNKIHSIIDN
TPFMSEIHKEFLHTMLDERKSKIIDVAHTRAIELSLQH
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 chain3akk Chain B Residue 500 [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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PDB3akk Helicobacter pylori proinflammatory protein up-regulates NF-kappaB as a cell-translocating Ser/Thr kinase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G18 N21 K24 M35 K37 Q72 D89 F90 L97 D179
Binding residue
(residue number reindexed from 1)		G17 N20 K23 M34 K36 Q63 D80 F81 L88 D170
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:3akk, PDBe:3akk, PDBj:3akk
PDBsum3akk
PubMed21098302
UniProtQ9ZKJ5|CTKA_HELPJ Serine/threonine-protein kinase CtkA (Gene Name=ctkA)

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