Structure of PDB 4av5 Chain C Binding Site BS01

Receptor Information

>4av5 Chain C (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: FYZ
• InChI: InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1
• InChIKey: UEPMXFZVTJIHES-MJCUULBUSA-N
• SMILES:
  CACTVS 3.385: OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
  CACTVS 3.385: OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
  ACDLabs 12.01: C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O
• Formula: C21 H22 O6
• Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol
• ZINC: ZINC000098208911
• PDB chain: 4av5 Chain C Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4av5 The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): F1 I13 N46 D47 Y48 D54 Q133 N135 Y137 D140
• Binding residue (residue number reindexed from 1): F1 I13 N46 D47 Y48 D54 Q133 N135 Y137 D140
• Annotation score: 1
• Binding affinity: MOAD: Kd=61nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:4av5, PDBe:4av5, PDBj:4av5
• PDBsum: 4av5
• PubMed: 22657089
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)