Structure of PDB 6aox Chain B Binding Site BS01

Receptor Information
>6aox Chain B (length=149) Species: 364106 (Escherichia coli UTI89) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSCNVDGGSSIGAGTTSVYVNLDPVIQPNLVVDLSQHISCWNDYGGWYDT
DHINLVQGSAFAGSLQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPMPL
PLKLYITPGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNSVVM
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain6aox Chain D Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6aox Structure-based discovery of glycomimetic FmlH ligands as inhibitors of bacterial adhesion during urinary tract infection.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F1 N44 D45 D51 D53 K132 A134 N140
Binding residue
(residue number reindexed from 1)		F1 N42 D43 D49 D51 K125 A127 N133
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009289 pilus

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Biological Process
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Cellular Component
External links
PDB RCSB:6aox, PDBe:6aox, PDBj:6aox
PDBsum6aox
PubMed29507247
UniProtQ1RBS0

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