Structure of PDB 5cgb Chain B Binding Site BS01

Receptor Information

>5cgb Chain B (length=158) Species: 83333 (Escherichia coli K-12)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: 51C
• InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
• InChIKey: WXAPBESCSQWOGD-ITGHMWBKSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCCCCCCO[C@H]1CO[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
  CACTVS 3.385: CCCCCCCO[CH]1CO[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.9.2: CCCCCCCOC1COC(C(C(C1O)O)O)CO
  CACTVS 3.385: CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 12.01: OC1C(OCC(C(O)C1O)OCCCCCCC)CO
• Formula: C14 H28 O6
• Name: (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
• ZINC: ZINC000584905171
• PDB chain: 5cgb Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cgb The price of flexibility - a case study on septanoses as pyranose mimetics.
• Resolution: 1.6 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:5cgb, PDBe:5cgb, PDBj:5cgb
• PDBsum: 5cgb
• PubMed: 29629131
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)