Structure of PDB 4r74 Chain C Binding Site BS01

Receptor Information
>4r74 Chain C (length=319) Species: 715 (Actinobacillus pleuropneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEK
NNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNL
SSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSS
GTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETT
VGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLF
VDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKY
GASDERKRLINKWVDEIKL
Ligand information
Ligand IDF6P
InChIInChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
InChIKeyBGWGXPAPYGQALX-ARQDHWQXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(CO)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O
CACTVS 3.341OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
CACTVS 3.341OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
FormulaC6 H13 O9 P
Name6-O-phosphono-beta-D-fructofuranose;
FRUCTOSE-6-PHOSPHATE;
6-O-phosphono-beta-D-fructose;
6-O-phosphono-D-fructose;
6-O-phosphono-fructose
ChEMBLCHEMBL604196
DrugBank
ZINCZINC000004096690
PDB chain4r74 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r74 Active Transport of Phosphorylated Carbohydrates Promotes Intestinal Colonization and Transmission of a Bacterial Pathogen.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		T11 S37 G59 Y103 S148 G149 T150 G185 I186 H205 D206 E229
Binding residue
(residue number reindexed from 1)		T13 S39 G61 Y105 S150 G151 T152 G187 I188 H207 D208 E231
Annotation score4
Binding affinityMOAD: Kd=8nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030975 thiamine binding
GO:0030976 thiamine pyrophosphate binding
Biological Process
GO:0015888 thiamine transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4r74, PDBe:4r74, PDBj:4r74
PDBsum4r74
PubMed26295949
UniProtA3N294

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