Structure of PDB 2vuc Chain D Binding Site BS01

Receptor Information

>2vuc Chain D (length=114) Species: 287 (Pseudomonas aeruginosa)

ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVI
GTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDN
DYNDAVVVINWPLG

Ligand information

• Ligand ID: YX0
• InChI: InChI=1S/C12H19NO7/c1-5(14)8-3-7(20-13-8)4-18-12-11(17)10(16)9(15)6(2)19-12/h3,6,9-17H,4H2,1-2H3/b8-5+/t6-,9+,10+,11-,12+/m0/s1
• InChIKey: DQRDRRBASDQFKR-AWJQDWPASA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](OCC2=C\C(NO2)=C(C)/O)[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)OCC2=CC(=C(C)O)NO2)O)O)O
  ACDLabs 10.04: O(CC=1ONC(=C(\O)C)\C=1)C2OC(C(O)C(O)C2O)C
  CACTVS 3.341: C[CH]1O[CH](OCC2=CC(NO2)=C(C)O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCC2=C/C(=C(/C)\O)/NO2)O)O)O
• Formula: C12 H19 N O7
• Name: [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside;
  [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside;
  [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucoside;
  [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl L-fucoside;
  [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl fucoside
• ZINC: ZINC000058649594
• PDB chain: 2vuc Chain D Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vuc Structural Basis for Oligosaccharide-Mediated Adhesion of Pseudomonas Aeruginosa in the Lungs of Cystic Fibrosis Patients.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): N21 S22 S23 D96 D99 D101 D104
• Binding residue (residue number reindexed from 1): N21 S22 S23 D96 D99 D101 D104
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

Biological Process

• GO:0044010 single-species biofilm formation

External links

• PDB: RCSB:2vuc, PDBe:2vuc, PDBj:2vuc
• PDBsum: 2vuc
• UniProt: Q9HYN5