Structure of PDB 3ubo Chain B Binding Site BS02

Receptor Information
>3ubo Chain B (length=327) Species: 382 (Sinorhizobium meliloti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKYDVLTIGNAIVDIIARCDDSFLEENGIIKGAMNLINADRAELLYSRMG
PAVEASGGSAGNTAAGVASLGGRAAYFGKVADDQLGEIFTHDIRAQGVHF
QTKPLDGHPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEDDVVAQSK
VTYFEGYLWDPPRAKDAIREAARIAHAHGRETAMTLSDSFCVHRYRSEFL
ELMRSGTVDIVFANRQEALALYETEDFDRALELLARDCKLAAVTLSEEGS
VVVRGAERVRVGASVLEQVVDTTGAGDLYAAGFLFGYTSGRSLEECSKLG
NLAAGIVIGQIGPRPLVSLATAARQAA
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 chain3ubo Chain B Residue 354 [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]
PDB3ubo The crystal structure of adenosine kinase from Sinorhizobium meliloti
Resolution2.601 Å
Binding residue
(original residue number in PDB)		N215 T245 S247 E248 G250 A264 L267 A276 N302 A305 I309
Binding residue
(residue number reindexed from 1)		N214 T244 S246 E247 G249 A263 L266 A275 N301 A304 I308
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R125 G275 A276 G277 D278
Catalytic site (residue number reindexed from 1) R124 G274 A275 G276 D277
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:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ubo, PDBe:3ubo, PDBj:3ubo
PDBsum3ubo
PubMed
UniProtQ92T17

[Back to BioLiP]