Structure of PDB 4aoc Chain B Binding Site BS03

Receptor Information

>4aoc Chain B (length=120) Species: 331271 (Burkholderia orbicola AU 1054)

RAGEFSIPPNTDFRAIFFANAAEQQHIKLFIGDSQEPAAYHKLTTRDGPR
EATLNSGNGKIRFEVSVNGKPSATDARLAPINGKKSDGSPFTVNFGIVVS
EDGHDSDYNDGIVVLQWPIG

Ligand information

• Ligand ID: A1Q
• InChI: InChI=1S/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5-,6-,7+,8-/m0/s1
• InChIKey: GJUAFBSAJCBGRU-IHKZFYOVSA-N
• SMILES:
  ACDLabs 12.01: OC1C(O)C(O)C(OC1OC)C(O)CO
  CACTVS 3.385: CO[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.9.2: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O
  OpenEye OEToolkits 1.9.2: COC1C(C(C(C(O1)C(CO)O)O)O)O
  CACTVS 3.385: CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
• Formula: C8 H16 O7
• Name: methyl L-glycero-alpha-D-manno-heptopyranoside;
  ALPHA-METHYL HEPTOPYRANOSE;
  methyl L-glycero-alpha-D-manno-heptoside;
  methyl L-glycero-D-manno-heptoside;
  methyl L-glycero-manno-heptoside
• ZINC: ZINC000098208622
• PDB chain: 4aoc Chain B Residue 1131

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aoc Burkholderia Cenocepacia Lectin a Binding to Heptoses from the Bacterial Lipopolysaccharide.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): A30 E31 D110 H112 D113 D115 D118
• Binding residue (residue number reindexed from 1): A22 E23 D102 H104 D105 D107 D110
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.27,Kd=53.8uM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:4aoc, PDBe:4aoc, PDBj:4aoc
• PDBsum: 4aoc
• PubMed: 22763039
• UniProt: A0A0H2Y045