Structure of PDB 4k0o Chain A Binding Site BS01

Receptor Information

>4k0o Chain A (length=175) Species: 562 (Escherichia coli)

VVSFIGSTENDVGPSQGSYSSTHAMDNLPFVYNTGYNIGYQNANVWRIGG
GFCVGLDGKVDLPVVGSLDGQSIYGLTEEVGLLIWMGDTNYSRGTAMSGN
SWENVFSGWCVGNYLSTQGLSVHVRPVILKRNSSAQYSVQKTSIGSIRMR
PYNGSSAGSVQTTVNFSLNPFTLND

Ligand information

• Ligand ID: MBG
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
• InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl beta-D-galactopyranoside;
  METHYL-BETA-GALACTOSE;
  methyl beta-D-galactoside;
  methyl D-galactoside;
  methyl galactoside
• ChEMBL: CHEMBL442951
• DrugBank: DB04046
• ZINC: ZINC000004096161
• PDB chain: 4k0o Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k0o Structural Sampling of Glycan Interaction Profiles Reveals Mucosal Receptors for Fimbrial Adhesins of Enterotoxigenic Escherichia coli
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): W109 S116
• Binding residue (residue number reindexed from 1): W109 S116
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.00,Kd=1mM

Gene Ontology

Biological Process

• GO:0044406 adhesion of symbiont to host

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:4k0o, PDBe:4k0o, PDBj:4k0o
• PDBsum: 4k0o
• PubMed: 24833052
• UniProt: Q47200|F17BG_ECOLX F17b-G fimbrial adhesin (Gene Name=f17bG)