Structure of PDB 4brq Chain B Binding Site BS02

Receptor Information
>4brq Chain B (length=359) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPCEKHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGFA
SIQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDEL
DYWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSVQNKSVGVMD
MGGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMSH
QFLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPLL
ALNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWDI
LNGQYPDDEYLYQYCLLSSYYYALMVDGYGINPNQTIHYIPPEQNLDWTI
GVVLHRALE
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain4brq Chain B Residue 1398 [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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PDB4brq Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S52 T53 R56 G188 G189
Binding residue
(residue number reindexed from 1)		S16 T17 R20 G152 G153
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.5: apyrase.
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:4brq, PDBe:4brq, PDBj:4brq
PDBsum4brq
PubMed23830739
UniProtQ5ZUA2

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