Structure of PDB 5aap Chain A Binding Site BS01

Receptor Information

>5aap Chain A (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: VNY
• InChI: InChI=1S/C21H24O5/c1-13(11-17-19(23)21(25)20(24)18(12-22)26-17)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,17-25H,12H2,1H3/b13-11+/t17-,18-,19-,20-,21-/m1/s1
• InChIKey: CZOUTUOSDBYBBC-OBPXZMPXSA-N
• SMILES:
  CACTVS 3.385: C\C(=C/[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccc(cc2)c3ccccc3
  OpenEye OEToolkits 1.7.6: C/C(=C\[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/c2ccc(cc2)c3ccccc3
  CACTVS 3.385: CC(=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3
  OpenEye OEToolkits 1.7.6: CC(=CC1C(C(C(C(O1)CO)O)O)O)c2ccc(cc2)c3ccccc3
• Formula: C21 H24 O5
• Name: PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE
• ZINC: ZINC000584905731
• PDB chain: 5aap Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5aap Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin
• Resolution: 1.302 Å
• Binding residue (original residue number in PDB): F1 I13 N46 D47 Y48 I52 D54 Q133 N135 Y137 D140
• Binding residue (residue number reindexed from 1): F1 I13 N46 D47 Y48 I52 D54 Q133 N135 Y137 D140
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:5aap, PDBe:5aap, PDBj:5aap
• PDBsum: 5aap
• PubMed: 27158502
• UniProt: Q1R2J4