Structure of PDB 5abz Chain B Binding Site BS01

Receptor Information

>5abz Chain B (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: Z47
• InChI: InChI=1S/C19H24O5/c20-11-16-18(22)19(23)17(21)15(24-16)10-4-8-13-7-3-6-12-5-1-2-9-14(12)13/h1-3,5-7,9,15-23H,4,8,10-11H2/t15-,16+,17+,18-,19+/m0/s1
• InChIKey: RCVLTURVGCLYEX-BRIYLRKRSA-N
• SMILES:
  CACTVS 3.385: OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O
  CACTVS 3.385: OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)cccc2CCCC3C(C(C(C(O3)CO)O)O)O
• Formula: C19 H24 O5
• Name: (2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL
• PDB chain: 5abz Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5abz Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin
• Resolution: 2.4 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

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:5abz, PDBe:5abz, PDBj:5abz
• PDBsum: 5abz
• PubMed: 27158502
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)