Structure of PDB 2x3t Chain A Binding Site BS01

Receptor Information

>2x3t Chain A (length=170) Species: 4565 (Triticum aestivum)

ERCGEQGSNMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQA
GGATCTNNQCCSQYGYCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPN
NLCCSQWGFCGLGSEFCGGGCQSGACSTDKPCGKDAGGRVCTNNYCCSKW
GSCGIGPGYCGAGCQSGGCD

Ligand information

• Ligand ID: GYV
• InChI: InChI=1S/C9H16N2O7/c1-3(13)11-5-7(15)6(14)4(2-12)17-8(5)18-9(10)16/h4-8,12,14-15H,2H2,1H3,(H2,10,16)(H,11,13)/t4-,5-,6-,7-,8-/m1/s1
• InChIKey: BMFDLZBABRHLIB-FMDGEEDCSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: CC(=O)NC1C(C(C(OC1OC(=O)N)CO)O)O
  CACTVS 3.352: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC(N)=O
  CACTVS 3.352: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(N)=O
  OpenEye OEToolkits 1.6.1: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)N)CO)O)O
  ACDLabs 10.04: O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)N
• Formula: C9 H16 N2 O7
• Name: 2-acetamido-1-O-carbamoyl-2-deoxy-alpha-D-glucopyranose;
  2-(ACETYLAMINO)-1-O-CARBAMOYL-2-DEOXY-ALPHA-D-GLUCOPYRANOSE;
  2-acetamido-1-O-carbamoyl-2-deoxy-alpha-D-glucose;
  2-acetamido-1-O-carbamoyl-2-deoxy-D-glucose;
  2-acetamido-1-O-carbamoyl-2-deoxy-glucose
• ZINC: ZINC000058627019
• PDB chain: 2x3t Chain A Residue 1170

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x3t Structural Basis of Multivalent Binding to Wheat Germ Agglutinin.
• Resolution: 2.749 Å
• Binding residue (original residue number in PDB): D86 S105 W107 F109 E115
• Binding residue (residue number reindexed from 1): D86 S105 W107 F109 E115
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008061 chitin binding
• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:2x3t, PDBe:2x3t, PDBj:2x3t
• PDBsum: 2x3t
• PubMed: 20527753
• UniProt: P10968|AGI1_WHEAT Agglutinin isolectin 1