Structure of PDB 1o9w Chain A Binding Site BS01

Receptor Information

>1o9w Chain A (length=169) Species: 562 (Escherichia coli)

AVSFIGSTENDVGPSLGSYSRLPFVYDTRNKIGYQNANVWHISKGFCVGL
DGKVDLPVVGSLDGQSIYGLTEEVGLLIWMGDTKYSRGTAMSGNSWENVF
SGWCVGANTASTQGLSVRVTPVILKRNSARYSVQKTSIGSIRMRPYNGSS
AGSVQTTVNFSLNPFTLND

Ligand information

• Ligand ID: NAG
• InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
• InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
  CACTVS 3.370: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
  CACTVS 3.370: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
  ACDLabs 12.01: O=C(NC1C(O)C(O)C(OC1O)CO)C
  OpenEye OEToolkits 1.7.6: CC(=O)NC1C(C(C(OC1O)CO)O)O
• Formula: C8 H15 N O6
• Name: 2-acetamido-2-deoxy-beta-D-glucopyranose;
  N-acetyl-beta-D-glucosamine;
  2-acetamido-2-deoxy-beta-D-glucose;
  2-acetamido-2-deoxy-D-glucose;
  2-acetamido-2-deoxy-glucose;
  N-ACETYL-D-GLUCOSAMINE
• ChEMBL: CHEMBL447878
• ZINC: ZINC000003983907
• PDB chain: 1o9w Chain A Residue 1177

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1o9w The Fimbrial Adhesin F17-G of Enterotoxigenic Escherichia Coli Has an Immunoglobulin-Like Lectin Domain that Binds N-Acetylglucosamine
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): A43 D88 T89 W109 T118 Q119 G120
• Binding residue (residue number reindexed from 1): A37 D82 T83 W103 T112 Q113 G114
• Annotation score: 1
• Binding affinity: MOAD: Kd=1.18mM

Gene Ontology

Biological Process

• GO:0044406 adhesion of symbiont to host

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:1o9w, PDBe:1o9w, PDBj:1o9w
• PDBsum: 1o9w
• PubMed: 12864853
• UniProt: Q99003|F17AG_ECOLX F17a-G fimbrial adhesin (Gene Name=f17aG)