Structure of PDB 2du1 Chain B Binding Site BS01

Receptor Information

>2du1 Chain B (length=237) Species: 3891 (Psophocarpus tetragonolobus)

KTISFNFNQFHQNEEQLKLQRDARISSNSVLELTKVVNGVPTWNSTGRAL
YAKPVQVWDSTTGNVASFETRFSFSIRQPFPRPHPADGLVFFIAPPNTQT
GEGGGYFGIYNPLSPYPFVAVEFDTFRNTWDPQIPHIGIDVNSVISTKTV
PFTLDNGGIANVVIKYDASTKILHVVLVFPSLGTIYTIADIVDLKQVLPE
SVNVGFSAATGDPSGKQRNATETHDILSWSFSASLPG

Ligand information

• Ligand ID: MGC
• InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: ZEVOCXOZYFLVKN-ZEBDFXRSSA-N
• SMILES:
  CACTVS 3.341: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
  ACDLabs 10.04: O=C(NC1C(O)C(O)C(OC1OC)CO)C
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1OC)CO)O)O
• Formula: C9 H17 N O6
• Name: methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside;
  ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE;
  methyl 2-acetamido-2-deoxy-alpha-D-galactoside;
  methyl 2-acetamido-2-deoxy-D-galactoside;
  methyl 2-acetamido-2-deoxy-galactoside
• ZINC: ZINC000005883988
• PDB chain: 2du1 Chain B Residue 2401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2du1 Structural basis for the carbohydrate-specificity of basic winged-bean lectin and its differential affinity for Gal and GalNAc
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): D87 G104 G105 F126 N128 G211 G215 A220
• Binding residue (residue number reindexed from 1): D87 G104 G105 F126 N128 G211 G215 A220
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:2du1, PDBe:2du1, PDBj:2du1
• PDBsum: 2du1
• PubMed: 17057334
• UniProt: O24313|LEC1_PSOTE Basic agglutinin (Gene Name=WBAI)