Structure of PDB 6qlo Chain A Binding Site BS01

Receptor Information

>6qlo Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: J5E
• InChI: InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
• InChIKey: DWZCKGAEDMIIIZ-IFLJBQAJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O
  CACTVS 3.385: Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
  CACTVS 3.385: Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
• Formula: C21 H21 F2 N3 O4 S
• Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
• ChEMBL: CHEMBL4083889
• PDB chain: 6qlo Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qlo Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
• Resolution: 1.18 Å
• Binding residue (original residue number in PDB): R144 I145 A146 H158 R162 W181 E184 S237 G238
• Binding residue (residue number reindexed from 1): R32 I33 A34 H46 R50 W69 E72 S125 G126
• Annotation score: 1
• Binding affinity: MOAD: Kd=92uM
  PDBbind-CN: -logKd/Ki=5.06,Kd=8.8uM
  BindingDB: Kd=8800nM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:6qlo, PDBe:6qlo, PDBj:6qlo
• PDBsum: 6qlo
• PubMed: 31246331
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)