Structure of PDB 6g2s Chain E Binding Site BS01

Receptor Information

>6g2s Chain E (length=158) Species: 83333 (Escherichia coli K-12)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: EJN
• InChI: InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1
• InChIKey: WCSHODXKNWBNJL-VYMSMKAZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(C(O3)CO)O)O)O
  CACTVS 3.385: OC[C@H]1O[C@H](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 2.0.6: c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
  CACTVS 3.385: OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O
• Formula: C18 H15 F5 O6
• Name: (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
• PDB chain: 6g2s Chain E Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6g2s Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
• Resolution: 2.2 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=4.01nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:6g2s, PDBe:6g2s, PDBj:6g2s
• PDBsum: 6g2s
• PubMed: 30710416
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)