Structure of PDB 1uwf Chain A Binding Site BS01

Receptor Information

>1uwf Chain A (length=158) Species: 1206108 (Escherichia coli J96)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: DEG
• InChI: InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9+,10+/m1/s1
• InChIKey: BZANQLIRVMZFOS-ZJDVBMNYSA-N
• SMILES:
  CACTVS 3.341: CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CCCCOC1C(C(C(C(O1)CO)O)O)O
  OpenEye OEToolkits 1.5.0: CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: O(CCCC)C1OC(C(O)C(O)C1O)CO
• Formula: C10 H20 O6
• Name: butyl alpha-D-mannopyranoside;
  BUTYL-A-D-MANNOSE;
  butyl alpha-D-mannoside;
  butyl D-mannoside;
  butyl mannoside
• ChEMBL: CHEMBL1170454
• ZINC: ZINC000016051536
• PDB chain: 1uwf Chain A Residue 1159

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1uwf Receptor Binding Studies Disclose a Novel Class of High-Affinity Inhibitors of the Escherichia Coli Fimh Adhesin.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): F1 I13 N46 D47 Y48 D54 Q133 N135 D140
• Binding residue (residue number reindexed from 1): F1 I13 N46 D47 Y48 D54 Q133 N135 D140
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.15uM
  PDBbind-CN: -logKd/Ki=6.82,Kd=0.15uM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:1uwf, PDBe:1uwf, PDBj:1uwf
• PDBsum: 1uwf
• PubMed: 15659162
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)