Structure of PDB 6arn Chain B Binding Site BS01

Receptor Information

>6arn Chain B (length=152) Species: 364106 (Escherichia coli UTI89)

FSCNVDGGSSIGAGTTSVYVNLDPVIQPGQNLVVDLSQHISCWNDYGGWY
DTDHINLVQGSAFAGSLQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPM
PLPLKLYITPVGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNSV
VM

Ligand information

• Ligand ID: BQY
• InChI: InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13-/m1/s1
• InChIKey: WBZPEZUBVIAKKS-KSSYENDESA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: COc1ccccc1OC2C(C(C(C(O2)CO)O)O)O
  CACTVS 3.385: COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
  OpenEye OEToolkits 2.0.6: COc1ccccc1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
  CACTVS 3.385: COc1ccccc1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
  ACDLabs 12.01: c2cc(c(OC1C(O)C(O)C(C(CO)O1)O)cc2)OC
• Formula: C13 H18 O7
• Name: 2-methoxyphenyl beta-D-galactopyranoside;
  o-methoxyphenyl beta-galactoside;
  OMPG;
  2-methoxyphenyl beta-D-galactoside;
  2-methoxyphenyl D-galactoside;
  2-methoxyphenyl galactoside
• PDB chain: 6arn Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6arn Structure-based discovery of glycomimetic FmlH ligands as inhibitors of bacterial adhesion during urinary tract infection.
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): F1 N44 D45 Y46 D51 D53 K132 A134 N140
• Binding residue (residue number reindexed from 1): F1 N44 D45 Y46 D51 D53 K128 A130 N136
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:6arn, PDBe:6arn, PDBj:6arn
• PDBsum: 6arn
• PubMed: 29507247
• UniProt: Q1RBS0