Structure of PDB 4buq Chain A Binding Site BS01

Receptor Information

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

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: KGM
• InChI: InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12+,13+/m1/s1
• InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.9.2: CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
  ACDLabs 12.01: O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
  CACTVS 3.385: CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 1.9.2: CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Formula: C13 H26 O6
• Name: heptyl alpha-D-mannopyranoside;
  Heptyl Alpha-D-mannopyrannoside;
  heptyl alpha-D-mannoside;
  heptyl D-mannoside;
  heptyl mannoside
• ChEMBL: CHEMBL1170455
• ZINC: ZINC000078456617
• PDB chain: 4buq Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4buq Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh
• Resolution: 2.199 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=7.3nM
  PDBbind-CN: -logKd/Ki=8.14,Kd=7.3nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:4buq, PDBe:4buq, PDBj:4buq
• PDBsum: 4buq
• PubMed: 24900609
• UniProt: A2IC68