Structure of PDB 4aml Chain B Binding Site BS01

Receptor Information

>4aml Chain B (length=170) Species: 4565 (Triticum aestivum)

ERCGEQGSNMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQA
GGATCTNNQCCSQYGYCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPN
NLCCSQWGFCGLGSEFCGGGCQSGACSTDKPCGKDAGGRVCTNNYCCSKW
GSCGIGPGYCGAGCQSGGCD

Ligand information

• Ligand ID: GYU
• InChI: InChI=1S/C12H22N2O7/c1-3-4-13-12(19)21-11-8(14-6(2)16)10(18)9(17)7(5-15)20-11/h7-11,15,17-18H,3-5H2,1-2H3,(H,13,19)(H,14,16)/t7-,8-,9-,10-,11-/m1/s1
• InChIKey: WEAGJSCGQDTQRE-ISUQUUIWSA-N
• SMILES:
  CACTVS 3.341: CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
  OpenEye OEToolkits 1.5.0: CCCNC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
  OpenEye OEToolkits 1.5.0: CCCNC(=O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C
  CACTVS 3.341: CCCNC(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
  ACDLabs 10.04: O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCC
• Formula: C12 H22 N2 O7
• Name: 2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucopyranose;
  2-(ACETYLAMINO)-2-DEOXY-1-O-(PROPYLCARBAMOYL)-ALPHA-D-GLUCOPYRANOSE;
  N-acetyl-1-O-(propylcarbamoyl)-alpha-D-glucosamine;
  2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucose;
  2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-D-glucose;
  2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-glucose
• ZINC: ZINC000064417425
• PDB chain: 4aml Chain A Residue 1172

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aml Structural Basis of Multivalent Binding to Wheat Germ Agglutinin.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): S114 E115
• Binding residue (residue number reindexed from 1): S114 E115
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.10,IC50=8mM

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:4aml, PDBe:4aml, PDBj:4aml
• PDBsum: 4aml
• PubMed: 20527753
• UniProt: P10968|AGI1_WHEAT Agglutinin isolectin 1