Structure of PDB 8usm Chain A Binding Site BS01

Receptor Information

>8usm Chain A (length=149) Species: 562 (Escherichia coli)

FSCNVDGGSSIGAGTTSVYVNLDPVIQPGQNLVVDLSQHISCWNDYGGWY
DTDHINLVQGSAFALQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPMPL
PLKLYITPGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNSVVM

Ligand information

• Ligand ID: XC8
• InChI: InChI=1S/C21H21F4NO6/c1-10(28)26-17-19(30)18(29)15(9-27)32-20(17)31-14-4-2-3-13(21(23,24)25)16(14)11-5-7-12(22)8-6-11/h2-8,15,17-20,27,29-30H,9H2,1H3,(H,26,28)/t15-,17-,18+,19-,20-/m1/s1
• InChIKey: HRLDWJXNEKTIOQ-XIKSMUEASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O
  CACTVS 3.385: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F
  CACTVS 3.385: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F
  ACDLabs 12.01: FC(F)(F)c1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1c1ccc(F)cc1
  OpenEye OEToolkits 2.0.7: CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O
• Formula: C21 H21 F4 N O6
• Name: 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside
• PDB chain: 8usm Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8usm Discovery of Orally Bioavailable FmlH Lectin Antagonists as Treatment for Urinary Tract Infections.
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): F1 N44 D45 Y46 D51 D53 K132 A134 N140 R142
• Binding residue (residue number reindexed from 1): F1 N44 D45 Y46 D51 D53 K125 A127 N133 R135
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:8usm, PDBe:8usm, PDBj:8usm
• PDBsum: 8usm
• PubMed: 38308631
• UniProt: P77588|YDEQ_ECOLI Uncharacterized fimbrial-like protein YdeQ (Gene Name=ydeQ)