Structure of PDB 4r73 Chain A Binding Site BS01

Receptor Information
>4r73 Chain A (length=321) 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
GASDERKRLINKWVDEIKLAK
Ligand information
Ligand IDG6P
InChIInChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyNBSCHQHZLSJFNQ-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
FormulaC6 H13 O9 P
Name6-O-phosphono-alpha-D-glucopyranose;
ALPHA-D-GLUCOSE-6-PHOSPHATE;
6-O-phosphono-alpha-D-glucose;
6-O-phosphono-D-glucose;
6-O-phosphono-glucose
ChEMBL
DrugBankDB02007
ZINCZINC000003875375
PDB chain4r73 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r73 Active Transport of Phosphorylated Carbohydrates Promotes Intestinal Colonization and Transmission of a Bacterial Pathogen.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R34 S37 G59 Y103 S148 G149 T150 G185 I186 H205 D206 E229 Q269
Binding residue
(residue number reindexed from 1)		R36 S39 G61 Y105 S150 G151 T152 G187 I188 H207 D208 E231 Q271
Annotation score4
Binding affinityMOAD: Kd=23nM
PDBbind-CN: -logKd/Ki=7.64,Kd=23nM
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:4r73, PDBe:4r73, PDBj:4r73
PDBsum4r73
PubMed26295949
UniProtA3N294

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