Structure of PDB 4ym2 Chain A Binding Site BS02

Receptor Information

>4ym2 Chain A (length=138) Species: 9606 (Homo sapiens)

PTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIAL
HINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRF
KVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI

Ligand information

• Ligand ID: SGA
• InChI: InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1
• InChIKey: HHRMGTRTCHNCRO-FDROIEKHSA-N
• SMILES:
  ACDLabs 10.04: O=S(=O)(OC1C(O)C(OC(O)C1O)CO)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)OS(=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)OS(=O)(=O)O)O)O
• Formula: C6 H12 O9 S
• Name: 3-O-sulfo-beta-D-galactopyranose;
  O3-SULFONYLGALACTOSE;
  3-O-sulfo-beta-D-galactose;
  3-O-sulfo-D-galactose;
  3-O-sulfo-galactose
• DrugBank: DB01818
• ZINC: ZINC000005829868
• PDB chain: 4ym2 Chain E Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ym2 Structural characterization of human galectin-4 C-terminal domain: elucidating the molecular basis for recognition of glycosphingolipids, sulfated saccharides and blood group antigens.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): H236 R240 N249 W256 E259
• Binding residue (residue number reindexed from 1): H51 R55 N64 W71 E74
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.85,Kd=1400uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:4ym2, PDBe:4ym2, PDBj:4ym2
• PDBsum: 4ym2
• PubMed: 26077389
• UniProt: P56470|LEG4_HUMAN Galectin-4 (Gene Name=LGALS4)