Structure of PDB 1afa Chain 3 Binding Site BS01

Receptor Information

>1afa Chain 3 (length=154) Species: 10116 (Rattus norvegicus)

AIEVKLANMEAEINTLKSKLELTNKLHAFSMGKKSGKKFFVTNHERMPFS
KVKALCSELRGTVAIPRNAEENKAIQEVAKTSAFLGITDEVTEGQFMYVT
GGRLTYSNWKKDQPDDWYGHGLGGGEDCVTIVDNGLWNDISCQASHTAVC
EFPA

Ligand information

• Ligand ID: MBG
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
• InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl beta-D-galactopyranoside;
  METHYL-BETA-GALACTOSE;
  methyl beta-D-galactoside;
  methyl D-galactoside;
  methyl galactoside
• ChEMBL: CHEMBL442951
• DrugBank: DB04046
• ZINC: ZINC000004096161
• PDB chain: 1afa Chain 3 Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1afa Structural basis of galactose recognition by C-type animal lectins.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Q185 D187 W189 E198 N210
• Binding residue (residue number reindexed from 1): Q113 D115 W117 E126 N138
• Annotation score: 1

External links

• PDB: RCSB:1afa, PDBe:1afa, PDBj:1afa
• PDBsum: 1afa
• PubMed: 8636086
• UniProt: P19999|MBL1_RAT Mannose-binding protein A (Gene Name=Mbl1)