Structure of PDB 5eyn Chain A Binding Site BS03

Receptor Information
>5eyn Chain A (length=306) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRVWLTGDAVVDLIPDGQQHYLKCPGGAPANVAVAIARLSGRSAFFGRV
GNDPFGRFMQQTLTDEQVDCQHLHFDPVHRTSTVVVDLDEHGERSFTFMV
KPSADQFLQLSDIPSFQKGEWLHVCSIALANQPSRSSTFAAIAQMKEVGG
YVSFDPNLREEVWSEPQELQATVMRAVGLADVVKFSEEELQFLTGTQSIE
EGLQAIADFQIPLVVVTLGAKGALVATPNSQQIVSGKAVKPIDTTGAGDA
FVGGLLYRLSVAQDWHNQATILDAVKWANGCGALATTQKGAMTALPNQAA
LYAFLE
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 chain5eyn Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eyn Cloning, expression, purification, crystallization and preliminary X-ray analysis of a fructokinase from Vibrio cholerae O395
Resolution1.289 Å
Binding residue
(original residue number in PDB)		H108 T234 G236 A237 A255 V256 T261 G263 A264 G265 F268 N296 G299 A300
Binding residue
(residue number reindexed from 1)		H91 T217 G219 A220 A238 V239 T244 G246 A247 G248 F251 N279 G282 A283
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G263 A264 G265 D266
Catalytic site (residue number reindexed from 1) G246 A247 G248 D249
Enzyme Commision number 2.7.1.4: fructokinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006000 fructose metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5eyn, PDBe:5eyn, PDBj:5eyn
PDBsum5eyn
PubMed
UniProtA0A0H3AER7

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