Structure of PDB 5oax Chain A Binding Site BS01

Receptor Information

>5oax Chain A (length=138) Species: 9606 (Homo sapiens)

MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: 9Q5
• InChI: InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
• InChIKey: GCZYLGQPCXFNES-NFWFBJQFSA-N
• SMILES:
  CACTVS 3.385: OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)F)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)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO)O
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC5=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)c4cccc(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O
• Formula: C30 H30 F3 N3 O11 S
• PDB chain: 5oax Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oax Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): R144 H158 R162 W181 E184 R186
• Binding residue (residue number reindexed from 1): R32 H46 R50 W69 E72 R74
• Annotation score: 1
• Binding affinity: MOAD: Kd=27nM
  PDBbind-CN: -logKd/Ki=7.57,Kd=27nM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5oax, PDBe:5oax, PDBj:5oax
• PDBsum: 5oax
• PubMed: 29284090
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)