Structure of PDB 4r6r Chain A Binding Site BS04

Receptor Information

>4r6r Chain A (length=133) Species: 3490 (Artocarpus integer)

GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITG
FTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTS
GTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL

Ligand information

• Ligand ID: 147
• InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: IFBHRQDFSNCLOZ-YBXAARCKSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
  ACDLabs 10.04: [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
• Formula: C12 H15 N O8
• Name: 4-nitrophenyl beta-D-galactopyranoside;
  1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
  4-nitrophenyl beta-D-galactoside;
  4-nitrophenyl D-galactoside;
  4-nitrophenyl galactoside
• ChEMBL: CHEMBL157265
• DrugBank: DB02632
• ZINC: ZINC000003956718
• PDB chain: 4r6r Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r6r Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
• Resolution: 1.38 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: 1
• Binding affinity: MOAD: Ka=2370M^-1

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:4r6r, PDBe:4r6r, PDBj:4r6r
• PDBsum: 4r6r
• PubMed: 25664742
• UniProt: P18670|LECA_ARTIN Agglutinin alpha chain