Structure of PDB 5fwr Chain H Binding Site BS01

Receptor Information

>5fwr Chain H (length=158) Species: 562 (Escherichia coli)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: 3X8
• InChI: InChI=1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-22H,10H2/t14-,15-,16+,17+,18+/m1/s1
• InChIKey: SZBKRKVDBPBJHL-ZBRFXRBCSA-N
• SMILES:
  CACTVS 3.385: OC[C@H]1O[C@H](Oc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 12.01: O(c2ccc(c1ccccc1)cc2)C3OC(C(O)C(O)C3O)CO
  CACTVS 3.385: OC[CH]1O[CH](Oc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• Formula: C18 H20 O6
• Name: biphenyl-4-yl alpha-D-mannopyranoside
• ChEMBL: CHEMBL1170072
• ZINC: ZINC000084566672
• PDB chain: 5fwr Chain H Residue 182

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fwr Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding.
• Resolution: 2.13 Å
• Binding residue (original residue number in PDB): F1 D47 Y48 D54 Q133 N135 Y137 D140
• Binding residue (residue number reindexed from 1): F1 D47 Y48 D54 Q133 N135 Y137 D140
• Annotation score: 1
• Binding affinity: MOAD: Kd=17.7nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:5fwr, PDBe:5fwr, PDBj:5fwr
• PDBsum: 5fwr
• PubMed: 28250938
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)