Structure of PDB 3mpb Chain B Binding Site BS01

Receptor Information

>3mpb Chain B (length=227) Species: 83334 (Escherichia coli O157:H7)

MKRSAINDILGHTRQFFSQHDVHLPPFASFSPAQWQQLDTAAWEEVFDLK
LGWDVTAFGRNNFAAHGLTLFTLRNGSAKGMPYVKCYAEKIMHVRDAQVT
PMHFHWRKREDIINRGGGNLIVELWNADSNEQTADSDITVVIDGCRQKHT
AGSQLRLSPGESICLPPGLYHSFWAEAGFGDVLVGEVSSVNDDDHDNHFL
QPLDRYNLIDEDEPAQLVLCNEYRQFR

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 3mpb Chain B Residue 228

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mpb Structure-based annotation of a novel sugar isomerase from the pathogenic E. coli O157:H7.
• Resolution: 1.91 Å
• Binding residue (original residue number in PDB): K90 H103 H105 K108 E110 H171 F173 E186 D193 N197 F199 R205
• Binding residue (residue number reindexed from 1): K90 H103 H105 K108 E110 H171 F173 E186 D193 N197 F199 R205
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3mpb, PDBe:3mpb, PDBj:3mpb
• PDBsum: 3mpb
• PubMed: 20615418
• UniProt: Q8X5Q7