Structure of PDB 3aaq Chain A Binding Site BS01

Receptor Information
>3aaq Chain A (length=349) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGFASIQP
NSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDELEYWF
RQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSSVGVMDMGGASVQI
VFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMSHQFLNSPSC
FANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPLLALNPVNEW
YSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWDILNGQYPDD
EYLYQYCLLSSYYYALMVDGYGINPNQTIHYIPPEQNLDWTIGVVLHRA
Ligand information
Ligand IDARU
InChIInChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1
InChIKeyILXFKEOLRYLPJG-IDTAVKCVSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0CCN(CC)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O
OpenEye OEToolkits 1.7.0CCN(CC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O
CACTVS 3.352CCN(CC)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[CH](O)[CH]3O
FormulaC15 H24 Br2 N5 O12 P3
Name5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine;
ARL 67156
ChEMBLCHEMBL1206141
DrugBank
ZINCZINC000004475072
PDB chain3aaq Chain A Residue 1 [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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PDB3aaq Crystal Structure of a Legionella pneumophila Ecto -Triphosphate Diphosphohydrolase, A Structural and Functional Homolog of the Eukaryotic NTPDases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G51 S52 T53 R56 G188 G189 Q231 G299 N302 Y346 Y350
Binding residue
(residue number reindexed from 1)		G11 S12 T13 R16 G144 G145 Q187 G255 N258 Y302 Y306
Annotation score1
Binding affinityMOAD: Ki=0.5mM
PDBbind-CN: -logKd/Ki=3.30,Ki=0.5mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3aaq, PDBe:3aaq, PDBj:3aaq
PDBsum3aaq
PubMed20159467
UniProtQ5ZUA2

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