Structure of PDB 3ubo Chain A Binding Site BS01

Receptor Information
>3ubo Chain A (length=338) 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
NLAAGIVIGQIGPRPLVSLATAARQAALVAENLYFQSH
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain3ubo Chain A Residue 353 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ubo The crystal structure of adenosine kinase from Sinorhizobium meliloti
Resolution2.601 Å
Binding residue
(original residue number in PDB)		N11 I13 D15 M35 G58 G59 S60 N63 M127 T129 E156 Y158 G275 D278 P314
Binding residue
(residue number reindexed from 1)		N10 I12 D14 M34 G57 G58 S59 N62 M126 T128 E155 Y157 G274 D277 P313
Annotation score3
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

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