Structure of PDB 4avk Chain B Binding Site BS01

Receptor Information

>4avk Chain B (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: FVQ
• InChI: InChI=1S/C14H17NO6/c16-8-10-11(17)12(18)13(19)14(21-10)20-6-2-4-9-3-1-5-15-7-9/h1,3,5,7,10-14,16-19H,6,8H2/t10-,11-,12+,13+,14+/m1/s1
• InChIKey: GMPRLXFHQUHVDW-DGTMBMJNSA-N
• SMILES:
  CACTVS 3.385: OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.9.2: c1cc(cnc1)C#CCOC2C(C(C(C(O2)CO)O)O)O
  ACDLabs 12.01: C(#Cc1cccnc1)COC2OC(C(O)C(O)C2O)CO
  CACTVS 3.385: OC[CH]1O[CH](OCC#Cc2cccnc2)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.9.2: c1cc(cnc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Formula: C14 H17 N O6
• Name: 3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside;
  3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside;
  D-MANNOSE ALPHA1O-PROPYNYL PYRIDINE;
  3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannoside;
  3-(pyridin-3-yl)prop-2-yn-1-yl D-mannoside;
  3-(pyridin-3-yl)prop-2-yn-1-yl mannoside
• ZINC: ZINC000098208907
• PDB chain: 4avk Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4avk The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
• Resolution: 2.4 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=94.3nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

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