Structure of PDB 1fay Chain B Binding Site BS01

Receptor Information

>1fay Chain B (length=236) Species: 3891 (Psophocarpus tetragonolobus)

ETQSFNFDHFEENSKELNLQRQASIKSNGVLELTKLTKNGVPVWKSTGRA
LYAEPIKIWDSTTGNVASFETRFSFNITQPYAYPEPADGLTFFMVPPNSP
QGEDGGNLGVFKPPEGDNAFAVEFDTFQNTWDPQVPHIGIDVNSIVSSKT
LHFQLENGGVANVVIKYDSPTKILNVVLAFHSVGTVYTLSNIVDLKQEFP
NSEWVNVGLSATTGYQKNAVETHEIISWSFTSSLQE

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: 1fay Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1fay Carbohydrate specificity and salt-bridge mediated conformational change in acidic winged bean agglutinin.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): D88 G106 F127 N129 G214 Y215
• Binding residue (residue number reindexed from 1): D88 G106 F127 N129 G214 Y215
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:1fay, PDBe:1fay, PDBj:1fay
• PDBsum: 1fay
• PubMed: 11183779
• UniProt: Q9SM56