Structure of PDB 4brl Chain A Binding Site BS01

Receptor Information
>4brl Chain A (length=359) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNPCEKHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGF
ASIQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDE
LDYWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSVQNKSVGVM
DMGGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMS
HQFLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPL
LALNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWD
ILNGQYPDDEYLYQYCLLSSYYYALMVDGYGINPNQTIHYIPPEQNLDWT
IGVVLHRAL
Ligand information
Ligand IDGMV
InChIInChI=1S/C10H14N5O8P.4H2O.V/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;;;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);4*1H2;/q;;;;;+5/p-5/t3-,5-,6-,9-;;;;;/m1...../s1
InChIKeyBCICKRMJBANRAL-LTPGDGGNSA-I
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[V](O)(O)(O)O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.9.2c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.9.2c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H17 N5 O12 P V
NameGUANOSINE-5'-PHOSPHOVANADATE
ChEMBL
DrugBank
ZINC
PDB chain4brl Chain A Residue 1395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4brl Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G51 S52 T53 R56 T118 A119 E159 G188 G189 A190 S191 Q231 G299 N302 Y346
Binding residue
(residue number reindexed from 1)		G16 S17 T18 R21 T83 A84 E124 G153 G154 A155 S156 Q196 G264 N267 Y311
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:4brl, PDBe:4brl, PDBj:4brl
PDBsum4brl
PubMed23830739
UniProtQ5ZUA2

[Back to BioLiP]