Structure of PDB 1qf3 Chain B Binding Site BS01

Receptor Information

>1qf3 Chain B (length=232) Species: 3818 (Arachis hypogaea)

AETVSFNFNSFSEGNPAINFQGDVTVLSNGNIQLTNLNKVNSVGRVLYAM
PVRIWSSATGNVASFLTSFSFEMKDIKDYDPADGIIFFIAPEDTQIPAGS
IGGGTLGVSDTKGAGHFVGVEFDTYSNSEYNDPPTDHVGIDVNSVDSVKT
VPWNSVSGAVVKVTVIYDSSTKTLSVAVTNDNGDITTIAQVVDLKAKLPE
RVKFGFSASGSLGGRQIHLIRSWSFTSTLITT

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: 1qf3 Chain B Residue 440

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qf3 Structures of the complexes of peanut lectin with methyl-beta-galactose and N-acetyllactosamine and a comparative study of carbohydrate binding in Gal/GalNAc-specific legume lectins.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): D83 G103 G104 Y125 N127 S211
• Binding residue (residue number reindexed from 1): D83 G103 G104 Y125 N127 S211
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1qf3, PDBe:1qf3, PDBj:1qf3
• PDBsum: 1qf3
• PubMed: 10417405
• UniProt: P02872|LECG_ARAHY Galactose-binding lectin