Structure of PDB 4kmb Chain 1 Binding Site BS03

Receptor Information

>4kmb Chain 1 (length=149) Species: 10116 (Rattus norvegicus)

AIEVKLANMEAEINTLKSKLELTNKLHAFSMGKKSGKKFFVTNHERMPFS
KVKALCSELRGTVAIPRNAEENKAIQEVAKTSAFLGITDEVTEGQFMYVT
GGRLTYSNWKKDEPNDHGSGEDCVTIVDNGLWNDISCQKKKTAVCEFPA

Ligand information

• Ligand ID: G4S
• InChI: InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1
• InChIKey: LOTQRUGOUKUSEY-DGPNFKTASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
  ACDLabs 10.04: O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)OS(=O)(=O)O)O
  CACTVS 3.341: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[S](O)(=O)=O
• Formula: C6 H12 O9 S
• Name: 4-O-sulfo-beta-D-galactopyranose;
  4-O-sulfo-beta-D-galactose;
  4-O-sulfo-D-galactose;
  4-O-sulfo-galactose
• DrugBank: DB02837
• ZINC: ZINC000005829864
• PDB chain: 4kmb Chain A Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kmb Structure of a selectin-like mutant of mannose-binding protein complexed with sialylated and sulfated Lewis(x) oligosaccharides.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H189 K211
• Binding residue (residue number reindexed from 1): H117 K139
• Annotation score: 1

External links

• PDB: RCSB:4kmb, PDBe:4kmb, PDBj:4kmb
• PDBsum: 4kmb
• PubMed: 9033386
• UniProt: P19999|MBL1_RAT Mannose-binding protein A (Gene Name=Mbl1)