Structure of PDB 4brf Chain B Binding Site BS01

Receptor Information
>4brf Chain B (length=358) 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
GVVLHRAL
Ligand information
Ligand IDMOO
InChIInChI=1S/Mo.4O/q;;;2*-1
InChIKeyMEFBJEMVZONFCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-][Mo](=O)(=O)[O-]
ACDLabs 10.04
CACTVS 3.341		[O-][Mo]([O-])(=O)=O
FormulaMo O4
NameMOLYBDATE ION;
MOLYBDATE
ChEMBL
DrugBankDB15878
ZINC
PDB chain4brf Chain B Residue 1396 [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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PDB4brf Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G51 S52 T118 A119 G188 G189 A190 S191
Binding residue
(residue number reindexed from 1)		G15 S16 T82 A83 G152 G153 A154 S155
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:4brf, PDBe:4brf, PDBj:4brf
PDBsum4brf
PubMed23830739
UniProtQ5ZUA2

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