Structure of PDB 4auj Chain A Binding Site BS01

Receptor Information

>4auj Chain A (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: HNW
• InChI: InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1
• InChIKey: GNTPQQUJBAFHOR-MRLBHPIUSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C#CCO)OC2C(C(C(C(O2)CO)O)O)O
  CACTVS 3.385: OCC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
  CACTVS 3.385: OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
  ACDLabs 12.01: O(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C#CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Formula: C15 H18 O7
• Name: 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside;
  D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL;
  4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannoside;
  4-(3-hydroxyprop-1-yn-1-yl)phenyl D-mannoside;
  4-(3-hydroxyprop-1-yn-1-yl)phenyl mannoside
• ChEMBL: CHEMBL3092402
• ZINC: ZINC000098209003
• PDB chain: 4auj Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4auj Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh.
• Resolution: 1.527 Å
• Binding residue (original residue number in PDB): F1 I13 N46 D47 Y48 I52 D54 Q133 N135 D140
• Binding residue (residue number reindexed from 1): F1 I13 N46 D47 Y48 I52 D54 Q133 N135 D140
• Annotation score: 1
• Binding affinity: MOAD: Kd=18.3nM
  PDBbind-CN: -logKd/Ki=7.74,Kd=18.3nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:4auj, PDBe:4auj, PDBj:4auj
• PDBsum: 4auj
• PubMed: 24900609
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)