Structure of PDB 6arm Chain A Binding Site BS01

Receptor Information

>6arm Chain A (length=151) Species: 364106 (Escherichia coli UTI89)

FSCNVDGGSSIGAGTTSVYVNLDPVIQPGQNLVVDLSQHISCWNDYGGWY
DTDHINLVQGSAFAGSLQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPM
PLPLKLYITPGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNSVV
M

Ligand information

• Ligand ID: 145
• InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: KUWPCJHYPSUOFW-YBXAARCKSA-N
• SMILES:
  ACDLabs 10.04: [O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)CO)cccc2
  OpenEye OEToolkits 1.5.0: c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
  OpenEye OEToolkits 1.5.0: c1ccc(c(c1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
  CACTVS 3.341: OC[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
• Formula: C12 H15 N O8
• Name: 2-nitrophenyl beta-D-galactopyranoside;
  1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
  2-nitrophenyl beta-D-galactoside;
  2-nitrophenyl D-galactoside;
  2-nitrophenyl galactoside
• ChEMBL: CHEMBL1229648
• DrugBank: DB01920
• ZINC: ZINC000003860652
• PDB chain: 6arm Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6arm Structure-based discovery of glycomimetic FmlH ligands as inhibitors of bacterial adhesion during urinary tract infection.
• Resolution: 1.5 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 K127 A129 N135
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

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