Structure of PDB 4r75 Chain A Binding Site BS01

Receptor Information
>4r75 Chain A (length=318) Species: 715 (Actinobacillus pleuropneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNN
PQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSS
AVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGT
AYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVG
IGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVD
FALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGA
SDERKRLINKWVDEIKLA
Ligand information
Ligand IDS7P
InChIInChI=1S/C7H15O10P/c8-2-7(12)6(11)4(10)5(17-7)3(9)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7-/m1/s1
InChIKeyRKCHIPUTSFLEHR-BNWJMWRWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP(=O)(O)O
CACTVS 3.385OC[C@@]1(O)O[C@H]([C@H](O)CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=P(O)(O)OCC(O)C1OC(O)(CO)C(O)C1O
CACTVS 3.385OC[C]1(O)O[CH]([CH](O)CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C(C1C(C(C(O1)(CO)O)O)O)O)OP(=O)(O)O
FormulaC7 H15 O10 P
Name1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose;
1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose;
1-C-(hydroxymethyl)-6-O-phosphono-D-altrose;
1-C-(hydroxymethyl)-6-O-phosphono-altrose
ChEMBL
DrugBank
ZINCZINC000263620973
PDB chain4r75 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r75 Active Transport of Phosphorylated Carbohydrates Promotes Intestinal Colonization and Transmission of a Bacterial Pathogen.
Resolution1.278 Å
Binding residue
(original residue number in PDB)		T11 G36 S37 G59 T60 Y103 S148 G149 T150 G185 H205 D206 E229
Binding residue
(residue number reindexed from 1)		T11 G36 S37 G59 T60 Y103 S148 G149 T150 G185 H205 D206 E229
Annotation score1
Binding affinityMOAD: Kd=57nM
PDBbind-CN: -logKd/Ki=7.24,Kd=57nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4r75, PDBe:4r75, PDBj:4r75
PDBsum4r75
PubMed26295949
UniProtA3N294

[Back to BioLiP]