Structure of PDB 2nun Chain A Binding Site BS01

Receptor Information
>2nun Chain A (length=301) Species: 318 (Pseudomonas savastanoi pv. glycinea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSFNEASRTSFRALPGPSQRQLEVYDQCLIGAARWPDDSNTPENRAYCQS
MYNSIRSAGDEISRGGITSFEELWGRATEWRLSKLQRGEPLYSAFASERT
SDTDAVTPLVKPYKSVLARVVDHEDAHDEIMQDNLFGDLNVKVYRQTAYL
HGNVIPLNTFRVATDTEYLRDRVAHLRTELGAKALKQHLQRYNPDRIDHT
NASYLPIIKDHLNDLYRQAISSDLSQAELISLIARTHWWAASAMPDQRGS
AAKAEFAARAIASAHGIELPPFRNGNVSDIEAMLSGEEEFVEKYRSLLDS
D
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 chain2nun Chain A Residue 600 [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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PDB2nun Type III Effector Activation via Nucleotide Binding, Phosphorylation, and Host Target Interaction.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G46 N62 Y65 R266 G267 A269 A270
Binding residue
(residue number reindexed from 1)		G31 N44 Y47 R248 G249 A251 A252
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:2nun, PDBe:2nun, PDBj:2nun
PDBsum2nun
PubMed17397263
UniProtP13835|AVRB_PSESG Avirulence protein B (Gene Name=avrB)

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