Structure of PDB 1bxh Chain D Binding Site BS02

Receptor Information

>1bxh Chain D (length=237) Species: 3823 (Canavalia ensiformis)

ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN

Ligand information

• Ligand ID: AMG
• 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-PZRMXXKTSA-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
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.341: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• Formula: C7 H14 O6
• Name: methyl alpha-D-galactopyranoside;
  ALPHA-METHYL-D-GALACTOSIDE;
  methyl alpha-D-galactoside;
  methyl D-galactoside;
  methyl galactoside
• ChEMBL: CHEMBL467773
• DrugBank: DB02100
• ZINC: ZINC000004262102
• PDB chain: 1bxh Chain F Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bxh Man alpha1-2 Man alpha-OMe-concanavalin A complex reveals a balance of forces involved in carbohydrate recognition.
• Resolution: 2.75 Å
• Binding residue (original residue number in PDB): S168 T226
• Binding residue (residue number reindexed from 1): S168 T226
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:1bxh, PDBe:1bxh, PDBj:1bxh
• PDBsum: 1bxh
• PubMed: 10336986
• UniProt: P02866|CONA_CANEN Concanavalin-A