Structure of PDB 6qls Chain A Binding Site BS01

Receptor Information

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

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: HRK
• InChI: InChI=1S/C20H27N3O9S/c24-7-11-14(26)13(23-6-10(21-22-23)9-4-2-1-3-5-9)16(28)19(31-11)33-20-18(30)17(29)15(27)12(8-25)32-20/h1-6,11-20,24-30H,7-8H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1
• InChIKey: OARGKFGHNLEIQR-CPMKIQJPSA-N
• SMILES:
  CACTVS 3.385: OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O
  CACTVS 3.385: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O
• Formula: C20 H27 N3 O9 S
• Name: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
• PDB chain: 6qls Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qls Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
• Resolution: 1.047 Å
• Binding residue (original residue number in PDB): R144 A146 H158 N160 R162 W181 E184 S237
• Binding residue (residue number reindexed from 1): R32 A34 H46 N48 R50 W69 E72 S125
• Annotation score: 1
• Binding affinity: MOAD: Kd=15uM
  PDBbind-CN: -logKd/Ki=5.35,Kd=4.5uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

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