Structure of PDB 4r6q Chain A Binding Site BS05

Receptor Information

>4r6q Chain A (length=133) Species: 3490 (Artocarpus integer)

GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITG
FTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTS
GTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL

Ligand information

• Ligand ID: GLA
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 4r6q Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r6q Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): G1 Y78 G121 Y122 W123 D125
• Binding residue (residue number reindexed from 1): G1 Y78 G121 Y122 W123 D125
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0019862 IgA binding
• GO:0030246 carbohydrate binding

Biological Process

• GO:0008150 biological_process

Cellular Component

• GO:0005575 cellular_component

External links

• PDB: RCSB:4r6q, PDBe:4r6q, PDBj:4r6q
• PDBsum: 4r6q
• PubMed: 25664742
• UniProt: P18670|LECA_ARTIN Agglutinin alpha chain