Structure of PDB 3ohr Chain A Binding Site BS01

Receptor Information
>3ohr Chain A (length=294) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMLGGIEAGGTKFVCAVGREDGTIIDRIEFPTKMPDETIEKVIQYFSQFS
LQAIGIGSFGPVDNDKTSQTYGTITATPKAGWRHYPFLQTVKNEMKIPVG
FSTDVNAAALGEFLFGEAKGLDSCLYITIGTGIGAGAIVEGRLLQGLSHP
EMGHIYIRRHPDDVYQGKCPYHGDCFEGLASGPAIEARWGKKAADLSDIA
QVWELEGYYIAQALAQYILILAPKKIILGGGVMQQKQVFSYIYQYVPKIM
NSYLDFSELSDDISDYIVPPRLGSNAGIIGTLVLAHQALQAEAA
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 chain3ohr Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ohr Structural studies of ROK fructokinase YdhR from Bacillus subtilis: insights into substrate binding and fructose specificity.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		G129 T130 G181 P182 A192 A193 G230 Q234
Binding residue
(residue number reindexed from 1)		G130 T131 G182 P183 A193 A194 G231 Q235
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.4: fructokinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ohr, PDBe:3ohr, PDBj:3ohr
PDBsum3ohr
PubMed21185308
UniProtO05510|SCRK_BACSU Putative fructokinase (Gene Name=gmuE)

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