Structure of PDB 5vwg Chain A Binding Site BS01

Receptor Information

>5vwg Chain A (length=147) Species: 9606 (Homo sapiens)

LQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVK
PRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVI
MVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFS

Ligand information

• Ligand ID: 9QG
• InChI: InChI=1S/C10H18O8/c1-4(9(14)15)17-8-6(12)5(3-11)18-10(16-2)7(8)13/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4-,5-,6+,7-,8+,10-/m1/s1
• InChIKey: PXMURYZLIUEKLA-BEESJRNYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@H](C(=O)O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)OC)CO)O
  OpenEye OEToolkits 2.0.6: CC(C(=O)O)OC1C(C(OC(C1O)OC)CO)O
  CACTVS 3.385: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1O
  CACTVS 3.385: CO[CH]1O[CH](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1O
  ACDLabs 12.01: O(C)C1OC(CO)C(C(C1O)OC(C(O)=O)C)O
• Formula: C10 H18 O8
• Name: methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside;
  methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactoside;
  methyl 3-O-[(1R)-1-carboxyethyl]-D-galactoside;
  methyl 3-O-[(1R)-1-carboxyethyl]-galactoside
• PDB chain: 5vwg Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5vwg Galectin-8 N terminal domain in complex with Methyl 3-O-[1-carboxyethyl]-beta-D-galactopyranoside
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R45 R59 H65 R69 N79 E89
• Binding residue (residue number reindexed from 1): R38 R52 H58 R62 N72 E82
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5vwg, PDBe:5vwg, PDBj:5vwg
• PDBsum: 5vwg
• UniProt: O00214|LEG8_HUMAN Galectin-8 (Gene Name=LGALS8)