Structure of PDB 4r73 Chain B Binding Site BS02

Receptor Information
>4r73 Chain B (length=319) Species: 715 (Actinobacillus pleuropneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKN
NPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLS
SAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSG
TAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTV
GIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFV
DFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYG
ASDERKRLINKWVDEIKLA
Ligand information
Ligand IDM6P
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-PQMKYFCFSA-N
SMILES
SoftwareSMILES
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([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
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-mannopyranose;
ALPHA-D-MANNOSE-6-PHOSPHATE;
6-O-phosphono-alpha-D-mannose;
6-O-phosphono-D-mannose;
6-O-phosphono-mannose
ChEMBLCHEMBL402001
DrugBankDB02900
ZINCZINC000004096188
PDB chain4r73 Chain B Residue 402 [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
Binding residue
(residue number reindexed from 1)		R35 S38 G60 Y104 S149 G150 T151 G186 I187 H206 D207 E230
Annotation score4
Binding affinityMOAD: Kd=960nM
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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